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

C86H98N12O18S5 — CID 159687054

IUPACS-[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
SMILESCCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)COc1ccccc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccncc1
InChIInChI=1S/C18H18N2O4S.C18H26N2O3S.C17H15N3O5S.C17H24N2O3S.C16H15N3O3S/c19-16(21)10-11-20-18(23)14-8-4-5-9-15(14)25-17(22)12-24-13-6-2-1-3-7-13;1-2-3-4-5-6-11-17(22)24-15-10-8-7-9-14(15)18(23)20-13-12-16(19)21;18-15(21)9-10-19-16(22)13-3-1-2-4-14(13)26-17(23)11-5-7-12(8-6-11)20(24)25;1-2-3-4-5-10-16(21)23-14-9-7-6-8-13(14)17(22)19-12-11-15(18)20;17-14(20)7-10-19-15(21)12-3-1-2-4-13(12)23-16(22)11-5-8-18-9-6-11/h1-9H,10-12H2,(H2,19,21)(H,20,23);7-10H,2-6,11-13H2,1H3,(H2,19,21)(H,20,23);1-8H,9-10H2,(H2,18,21)(H,19,22);6-9H,2-5,10-12H2,1H3,(H2,18,20)(H,19,22);1-6,8-9H,7,10H2,(H2,17,20)(H,19,21)
InChIKeyMVXWSSJGYORVCN-UHFFFAOYSA-N
MW1748.13 g/mol
LogP11.89
Rot. Bonds42

About 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

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 (PubChem CID 159687054) has the molecular formula C86H98N12O18S5 and a molecular weight of 1748.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID159687054
Molecular FormulaC86H98N12O18S5
Molecular Weight1748.13 g/mol
Exact Mass1746.57
IUPAC NameS-[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
SMILESCCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)COc1ccccc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccncc1
InChIInChI=1S/C18H18N2O4S.C18H26N2O3S.C17H15N3O5S.C17H24N2O3S.C16H15N3O3S/c19-16(21)10-11-20-18(23)14-8-4-5-9-15(14)25-17(22)12-24-13-6-2-1-3-7-13;1-2-3-4-5-6-11-17(22)24-15-10-8-7-9-14(15)18(23)20-13-12-16(19)21;18-15(21)9-10-19-16(22)13-3-1-2-4-14(13)26-17(23)11-5-7-12(8-6-11)20(24)25;1-2-3-4-5-10-16(21)23-14-9-7-6-8-13(14)17(22)19-12-11-15(18)20;17-14(20)7-10-19-15(21)12-3-1-2-4-13(12)23-16(22)11-5-8-18-9-6-11/h1-9H,10-12H2,(H2,19,21)(H,20,23);7-10H,2-6,11-13H2,1H3,(H2,19,21)(H,20,23);1-8H,9-10H2,(H2,18,21)(H,19,22);6-9H,2-5,10-12H2,1H3,(H2,18,20)(H,19,22);1-6,8-9H,7,10H2,(H2,17,20)(H,19,21)
InChIKeyMVXWSSJGYORVCN-UHFFFAOYSA-N
XLogP11.89
TPSA511.56 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.13
LogP ≤ 511.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(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 with MolForge

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Related Compounds

3-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 3757561
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
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide
CID 156524612
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate
CID 159400885
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCCCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)COc1ccccc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccncc1.
What is the InChIKey of 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?
The InChIKey is MVXWSSJGYORVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S.C18H26N2O3S.C17H15N3O5S.C17H24N2O3S.C16H15N3O3S/c19-16(21)10-11-20-18(23)14-8-4-5-9-15(14)25-17(22)12-24-13-6-2-1-3-7-13;1-2-3-4-5-6-11-17(22)24-15-10-8-7-9-14(15)18(23)20-13-12-16(19)21;18-15(21)9-10-19-16(22)13-3-1-2-4-14(13)26-17(23)11-5-7-12(8-6-11)20(24)25;1-2-3-4-5-10-16(21)23-14-9-7-6-8-13(14)17(22)19-12-11-15(18)20;17-14(20)7-10-19-15(21)12-3-1-2-4-13(12)23-16(22)11-5-8-18-9-6-11/h1-9H,10-12H2,(H2,19,21)(H,20,23);7-10H,2-6,11-13H2,1H3,(H2,19,21)(H,20,23);1-8H,9-10H2,(H2,18,21)(H,19,22);6-9H,2-5,10-12H2,1H3,(H2,18,20)(H,19,22);1-6,8-9H,7,10H2,(H2,17,20)(H,19,21).
What are the key properties of 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?
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 has a molecular weight of 1748.13 g/mol, XLogP of 11.89, 42 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159687054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).