S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate

C84H76Cl2F2N10O15S6 — CID 159227328

IUPACS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate
SMILESNC(=O)CCNC(=O)c1ccccc1SC(=O)Cc1cccs1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(Cl)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(F)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1Cl.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1F
InChIInChI=1S/2C17H15ClN2O3S.2C17H15FN2O3S.C16H16N2O3S2/c18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;17-14(19)7-8-18-16(21)12-5-1-2-6-13(12)23-15(20)10-11-4-3-9-22-11/h4*1-8H,9-10H2,(H2,19,21)(H,20,22);1-6,9H,7-8,10H2,(H2,17,19)(H,18,21)
InChIKeyKSLLPUAAQMMXLX-UHFFFAOYSA-N
MW1766.89 g/mol
LogP12.70
Rot. Bonds31

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate (PubChem CID 159227328) has the molecular formula C84H76Cl2F2N10O15S6 and a molecular weight of 1766.89 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate.

Molecular Properties

Compound NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate
PubChem CID159227328
Molecular FormulaC84H76Cl2F2N10O15S6
Molecular Weight1766.89 g/mol
Exact Mass1764.32
IUPAC NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate
SMILESNC(=O)CCNC(=O)c1ccccc1SC(=O)Cc1cccs1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(Cl)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(F)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1Cl.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1F
InChIInChI=1S/2C17H15ClN2O3S.2C17H15FN2O3S.C16H16N2O3S2/c18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;17-14(19)7-8-18-16(21)12-5-1-2-6-13(12)23-15(20)10-11-4-3-9-22-11/h4*1-8H,9-10H2,(H2,19,21)(H,20,22);1-6,9H,7-8,10H2,(H2,17,19)(H,18,21)
InChIKeyKSLLPUAAQMMXLX-UHFFFAOYSA-N
XLogP12.70
TPSA446.30 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001766.89
LogP ≤ 512.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate with MolForge

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Related Compounds

N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
N-[2-(4-chlorophenoxy)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 34732993
2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111043298
2-fluoro-N-[2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 3156882
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2,3-difluoro-N-(2-thiophen-2-ylethyl)benzamide
CID 62649314
N-[4,4-bis(4-fluorophenyl)but-3-enyl]-2-chlorobenzamide
CID 71429459
2-chloro-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 7700839
2-fluoro-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46601354
N-(3-amino-3-oxopropyl)-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540373
(4-chlorophenyl) 3-[(2-chlorobenzoyl)amino]propanoate
CID 7900882

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate?
The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate (CID 159227328) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate.
What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate?
The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate is NC(=O)CCNC(=O)c1ccccc1SC(=O)Cc1cccs1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(Cl)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccc(F)cc1.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1Cl.NC(=O)CCNC(=O)c1ccccc1SC(=O)c1ccccc1F.
What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate?
The InChIKey is KSLLPUAAQMMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15ClN2O3S.2C17H15FN2O3S.C16H16N2O3S2/c18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;18-13-7-3-1-5-11(13)17(23)24-14-8-4-2-6-12(14)16(22)20-10-9-15(19)21;18-12-7-5-11(6-8-12)17(23)24-14-4-2-1-3-13(14)16(22)20-10-9-15(19)21;17-14(19)7-8-18-16(21)12-5-1-2-6-13(12)23-15(20)10-11-4-3-9-22-11/h4*1-8H,9-10H2,(H2,19,21)(H,20,22);1-6,9H,7-8,10H2,(H2,17,19)(H,18,21).
What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate?
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate has a molecular weight of 1766.89 g/mol, XLogP of 12.70, 31 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-chlorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-fluorobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-thiophen-2-ylethanethioate is sourced from PubChem (CID 159227328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).