S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate

C96H136N18O19S7 — CID 159763006

IUPACS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
SMILESCC(C)(C)CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCS(N)(=O)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)NC(C)(C)C)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCC1.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCCC1
InChIInChI=1S/C19H29N3O3S.C17H23N3O3S.C16H21N3O3S.2C15H21N3O3S.C14H21N3O4S2/c1-18(2,3)12-19(4,5)22-17(25)26-14-9-7-6-8-13(14)16(24)21-11-10-15(20)23;18-15(21)10-11-19-16(22)13-8-4-5-9-14(13)24-17(23)20-12-6-2-1-3-7-12;17-14(20)9-10-18-15(21)12-7-3-4-8-13(12)23-16(22)19-11-5-1-2-6-11;1-9(12(16)19)17-13(20)10-7-5-6-8-11(10)22-14(21)18-15(2,3)4;1-15(2,3)18-14(21)22-11-7-5-4-6-10(11)13(20)17-9-8-12(16)19;1-2-3-8-17-14(19)22-12-7-5-4-6-11(12)13(18)16-9-10-23(15,20)21/h6-9H,10-12H2,1-5H3,(H2,20,23)(H,21,24)(H,22,25);4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)(H,19,22)(H,20,23);3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)(H,19,22);5-9H,1-4H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,8-9H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,2-3,8-10H2,1H3,(H,16,18)(H,17,19)(H2,15,20,21)/t;;;9-;;/m...1../s1
InChIKeyNFDCHVVWXSCGOC-SGBMFLJISA-N
MW2070.72 g/mol
LogP12.86
Rot. Bonds36

About S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate

S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate (PubChem CID 159763006) has the molecular formula C96H136N18O19S7 and a molecular weight of 2070.72 g/mol. Its IUPAC name is S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
PubChem CID159763006
Molecular FormulaC96H136N18O19S7
Molecular Weight2070.72 g/mol
Exact Mass2068.83
IUPAC NameS-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
SMILESCC(C)(C)CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCS(N)(=O)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)NC(C)(C)C)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCC1.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCCC1
InChIInChI=1S/C19H29N3O3S.C17H23N3O3S.C16H21N3O3S.2C15H21N3O3S.C14H21N3O4S2/c1-18(2,3)12-19(4,5)22-17(25)26-14-9-7-6-8-13(14)16(24)21-11-10-15(20)23;18-15(21)10-11-19-16(22)13-8-4-5-9-14(13)24-17(23)20-12-6-2-1-3-7-12;17-14(20)9-10-18-15(21)12-7-3-4-8-13(12)23-16(22)19-11-5-1-2-6-11;1-9(12(16)19)17-13(20)10-7-5-6-8-11(10)22-14(21)18-15(2,3)4;1-15(2,3)18-14(21)22-11-7-5-4-6-10(11)13(20)17-9-8-12(16)19;1-2-3-8-17-14(19)22-12-7-5-4-6-11(12)13(18)16-9-10-23(15,20)21/h6-9H,10-12H2,1-5H3,(H2,20,23)(H,21,24)(H,22,25);4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)(H,19,22)(H,20,23);3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)(H,19,22);5-9H,1-4H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,8-9H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,2-3,8-10H2,1H3,(H,16,18)(H,17,19)(H2,15,20,21)/t;;;9-;;/m...1../s1
InChIKeyNFDCHVVWXSCGOC-SGBMFLJISA-N
XLogP12.86
TPSA624.81 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.72
LogP ≤ 512.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The IUPAC name of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate (CID 159763006) is S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate.
What is the SMILES notation for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The canonical SMILES for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate is CC(C)(C)CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCS(N)(=O)=O.C[C@@H](NC(=O)c1ccccc1SC(=O)NC(C)(C)C)C(N)=O.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCC1.NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCCC1.
What is the InChIKey of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The InChIKey is NFDCHVVWXSCGOC-SGBMFLJISA-N. The full InChI is InChI=1S/C19H29N3O3S.C17H23N3O3S.C16H21N3O3S.2C15H21N3O3S.C14H21N3O4S2/c1-18(2,3)12-19(4,5)22-17(25)26-14-9-7-6-8-13(14)16(24)21-11-10-15(20)23;18-15(21)10-11-19-16(22)13-8-4-5-9-14(13)24-17(23)20-12-6-2-1-3-7-12;17-14(20)9-10-18-15(21)12-7-3-4-8-13(12)23-16(22)19-11-5-1-2-6-11;1-9(12(16)19)17-13(20)10-7-5-6-8-11(10)22-14(21)18-15(2,3)4;1-15(2,3)18-14(21)22-11-7-5-4-6-10(11)13(20)17-9-8-12(16)19;1-2-3-8-17-14(19)22-12-7-5-4-6-11(12)13(18)16-9-10-23(15,20)21/h6-9H,10-12H2,1-5H3,(H2,20,23)(H,21,24)(H,22,25);4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,21)(H,19,22)(H,20,23);3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)(H,19,22);5-9H,1-4H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,8-9H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21);4-7H,2-3,8-10H2,1H3,(H,16,18)(H,17,19)(H2,15,20,21)/t;;;9-;;/m...1../s1.
What are the key properties of S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate has a molecular weight of 2070.72 g/mol, XLogP of 12.86, 36 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate is sourced from PubChem (CID 159763006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).