N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide

C16H21ClN2OS — CID 61119572

IUPACN-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccccc2Cl)CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-8-4-3-7-12(13)11-14(20)19-16(15(18)21)9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2,(H2,18,21)(H,19,20)
InChIKeyVFPQQGWADDLBND-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.38
Rot. Bonds4

About N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide

N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide (PubChem CID 61119572) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide
PubChem CID61119572
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide
SMILESNC(=S)C1(NC(=O)Cc2ccccc2Cl)CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-8-4-3-7-12(13)11-14(20)19-16(15(18)21)9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2,(H2,18,21)(H,19,20)
InChIKeyVFPQQGWADDLBND-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-carbamothioylcycloheptyl)-2-(2-fluorophenyl)acetamide
CID 61119179
N-(1-carbamothioylcyclohexyl)-2-(4-chlorophenyl)acetamide
CID 61120142
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
N-(1-carbamothioylcycloheptyl)-2-(4-fluorophenyl)acetamide
CID 61119962
2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide
CID 61119765
4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
N-(1-carbamothioylcyclopentyl)-2-phenoxyacetamide
CID 61118930
N-(1-carbamothioylcyclohexyl)-1-phenylcyclopropane-1-carboxamide
CID 62881411
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-(2-chlorophenyl)acetamide
CID 61122791
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
1-[[2-(2-chlorophenyl)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294678

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide (CID 61119572) is N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide is NC(=S)C1(NC(=O)Cc2ccccc2Cl)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide?
The InChIKey is VFPQQGWADDLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-8-4-3-7-12(13)11-14(20)19-16(15(18)21)9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2,(H2,18,21)(H,19,20).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide?
N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide has a molecular weight of 324.88 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 61119572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).