N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide

C16H19ClN2O3S — CID 1002098

IUPACN-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide
SMILESCC1(C)C[C@@H](CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C16H19ClN2O3S/c1-16(2)9-10(14(21)22-16)7-8-13(20)19-15(23)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,20,23)/t10-/m1/s1
InChIKeyVOOHISAXFJDCGE-SNVBAGLBSA-N
MW354.86 g/mol
LogP3.27
Rot. Bonds4

About N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide

N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide (PubChem CID 1002098) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide
PubChem CID1002098
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC NameN-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide
SMILESCC1(C)C[C@@H](CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C16H19ClN2O3S/c1-16(2)9-10(14(21)22-16)7-8-13(20)19-15(23)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,20,23)/t10-/m1/s1
InChIKeyVOOHISAXFJDCGE-SNVBAGLBSA-N
XLogP3.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
(2R)-N-(2,5-dichlorophenyl)-3-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-2-methylpropanamide
CID 845213
2-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-N-pyridin-2-ylacetamide
CID 754439
N-(5-chloro-2-pyridinyl)-2-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]acetamide
CID 39730442
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N-(2-chlorophenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110858773
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide (CID 1002098) is N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide is CC1(C)C[C@@H](CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1.
What is the InChIKey of N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide?
The InChIKey is VOOHISAXFJDCGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-16(2)9-10(14(21)22-16)7-8-13(20)19-15(23)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,20,23)/t10-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide?
N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide has a molecular weight of 354.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)carbamothioyl]-3-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]propanamide is sourced from PubChem (CID 1002098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).