S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate

C17H22N2O4S2 — CID 18711665

IUPACS-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate
SMILESCC(C)(Sc1ccc([N+](=O)[O-])cc1)C(C=O)NC(=O)SC1CCCC1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,25-14-9-7-12(8-10-14)19(22)23)15(11-20)18-16(21)24-13-5-3-4-6-13/h7-11,13,15H,3-6H2,1-2H3,(H,18,21)
InChIKeyOLHJLLIDTDBAHA-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.42
Rot. Bonds7

About S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate

S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate (PubChem CID 18711665) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate
PubChem CID18711665
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC NameS-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate
SMILESCC(C)(Sc1ccc([N+](=O)[O-])cc1)C(C=O)NC(=O)SC1CCCC1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,25-14-9-7-12(8-10-14)19(22)23)15(11-20)18-16(21)24-13-5-3-4-6-13/h7-11,13,15H,3-6H2,1-2H3,(H,18,21)
InChIKeyOLHJLLIDTDBAHA-UHFFFAOYSA-N
XLogP4.42
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
N-(cyclopentylamino)-N-(4-nitrophenyl)sulfanylhydroxylamine
CID 142378934
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635583
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 58783471
methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
CID 132582293

Frequently Asked Questions

What is the IUPAC name of S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate?
The IUPAC name of S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate (CID 18711665) is S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate.
What is the SMILES notation for S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate?
The canonical SMILES for S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate is CC(C)(Sc1ccc([N+](=O)[O-])cc1)C(C=O)NC(=O)SC1CCCC1.
What is the InChIKey of S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate?
The InChIKey is OLHJLLIDTDBAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-17(2,25-14-9-7-12(8-10-14)19(22)23)15(11-20)18-16(21)24-13-5-3-4-6-13/h7-11,13,15H,3-6H2,1-2H3,(H,18,21).
What are the key properties of S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate?
S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate has a molecular weight of 382.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopentyl N-[3-methyl-3-(4-nitrophenyl)sulfanyl-1-oxobutan-2-yl]carbamothioate is sourced from PubChem (CID 18711665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).