S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate

C79H86FN17O19S5 — CID 157453497

IUPACS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate
SMILESCCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCNC(=O)Sc1ccccc1C(=O)N[C@@H](C)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc(F)cc1)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O3S.2C17H16N4O5S.2C14H19N3O3S/c1-10(15(19)22)20-16(23)13-4-2-3-5-14(13)25-17(24)21-12-8-6-11(18)7-9-12;1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26;18-15(22)9-10-19-16(23)13-3-1-2-4-14(13)27-17(24)20-11-5-7-12(8-6-11)21(25)26;1-3-8-16-14(20)21-11-7-5-4-6-10(11)13(19)17-9(2)12(15)18;1-2-8-17-14(20)21-11-6-4-3-5-10(11)13(19)16-9-7-12(15)18/h2-10H,1H3,(H2,19,22)(H,20,23)(H,21,24);2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24);1-8H,9-10H2,(H2,18,22)(H,19,23)(H,20,24);4-7,9H,3,8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19);3-6H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)/t2*10-;;9-;/m11.0./s1
InChIKeyBTBNDUGSRYMRTR-ZLEAHAGTSA-N
MW1756.99 g/mol
LogP10.81
Rot. Bonds31

About S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate

S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate (PubChem CID 157453497) has the molecular formula C79H86FN17O19S5 and a molecular weight of 1756.99 g/mol. Its IUPAC name is S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate
PubChem CID157453497
Molecular FormulaC79H86FN17O19S5
Molecular Weight1756.99 g/mol
Exact Mass1755.49
IUPAC NameS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate
SMILESCCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCNC(=O)Sc1ccccc1C(=O)N[C@@H](C)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc(F)cc1)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O3S.2C17H16N4O5S.2C14H19N3O3S/c1-10(15(19)22)20-16(23)13-4-2-3-5-14(13)25-17(24)21-12-8-6-11(18)7-9-12;1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26;18-15(22)9-10-19-16(23)13-3-1-2-4-14(13)27-17(24)20-11-5-7-12(8-6-11)21(25)26;1-3-8-16-14(20)21-11-7-5-4-6-10(11)13(19)17-9(2)12(15)18;1-2-8-17-14(20)21-11-6-4-3-5-10(11)13(19)16-9-7-12(15)18/h2-10H,1H3,(H2,19,22)(H,20,23)(H,21,24);2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24);1-8H,9-10H2,(H2,18,22)(H,19,23)(H,20,24);4-7,9H,3,8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19);3-6H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)/t2*10-;;9-;/m11.0./s1
InChIKeyBTBNDUGSRYMRTR-ZLEAHAGTSA-N
XLogP10.81
TPSA592.73 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.99
LogP ≤ 510.81
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate with MolForge

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Related Compounds

2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] heptanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-nitrobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] octanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-phenoxyethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] pyridine-4-carbothioate
CID 159687054
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)benzamide
CID 68746377
N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide
CID 156524612
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9316962
S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate
CID 157064046
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
CID 88873528

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate?
The IUPAC name of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate (CID 157453497) is S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate.
What is the SMILES notation for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate?
The canonical SMILES for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate is CCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCNC(=O)Sc1ccccc1C(=O)N[C@@H](C)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc(F)cc1)C(N)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate?
The InChIKey is BTBNDUGSRYMRTR-ZLEAHAGTSA-N. The full InChI is InChI=1S/C17H16FN3O3S.2C17H16N4O5S.2C14H19N3O3S/c1-10(15(19)22)20-16(23)13-4-2-3-5-14(13)25-17(24)21-12-8-6-11(18)7-9-12;1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26;18-15(22)9-10-19-16(23)13-3-1-2-4-14(13)27-17(24)20-11-5-7-12(8-6-11)21(25)26;1-3-8-16-14(20)21-11-7-5-4-6-10(11)13(19)17-9(2)12(15)18;1-2-8-17-14(20)21-11-6-4-3-5-10(11)13(19)16-9-7-12(15)18/h2-10H,1H3,(H2,19,22)(H,20,23)(H,21,24);2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24);1-8H,9-10H2,(H2,18,22)(H,19,23)(H,20,24);4-7,9H,3,8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19);3-6H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)/t2*10-;;9-;/m11.0./s1.
What are the key properties of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate?
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate has a molecular weight of 1756.99 g/mol, XLogP of 10.81, 31 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate is sourced from PubChem (CID 157453497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).