N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide

C14H17ClN2OS2 — CID 83137569

IUPACN-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
SMILESNC(=S)c1ccc(Cl)c(NC(=O)CC2CCSCC2)c1
InChIInChI=1S/C14H17ClN2OS2/c15-11-2-1-10(14(16)19)8-12(11)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18)
InChIKeyXYZSVUFHEYRWBM-UHFFFAOYSA-N
MW328.89 g/mol
LogP3.45
Rot. Bonds4

About N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide

N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide (PubChem CID 83137569) has the molecular formula C14H17ClN2OS2 and a molecular weight of 328.89 g/mol. Its IUPAC name is N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
PubChem CID83137569
Molecular FormulaC14H17ClN2OS2
Molecular Weight328.89 g/mol
Exact Mass328.05
IUPAC NameN-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
SMILESNC(=S)c1ccc(Cl)c(NC(=O)CC2CCSCC2)c1
InChIInChI=1S/C14H17ClN2OS2/c15-11-2-1-10(14(16)19)8-12(11)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18)
InChIKeyXYZSVUFHEYRWBM-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclobutylacetamide
CID 103166180
N-(2-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83145566
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
N-(4-carbamothioyl-2-fluorophenyl)-2-cyclobutylacetamide
CID 103163742
2-cyclopentyl-N-(2,5-dichlorophenyl)acetamide
CID 7733768
N-(5-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 43548756
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83136542
4-chloro-3-(thian-4-ylamino)benzamide
CID 43679588
N-(5-bromo-2-chlorophenyl)-2-cyclobutylacetamide
CID 103707266
N-(2-chloro-5-sulfamoylphenyl)-2-cyclohexylacetamide
CID 61130512
N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
CID 83144750

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide (CID 83137569) is N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide is NC(=S)c1ccc(Cl)c(NC(=O)CC2CCSCC2)c1.
What is the InChIKey of N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide?
The InChIKey is XYZSVUFHEYRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS2/c15-11-2-1-10(14(16)19)8-12(11)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18).
What are the key properties of N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide?
N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide has a molecular weight of 328.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83137569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).