1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide

C11H20N2S — CID 82113426

IUPAC1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide
SMILESNC(=S)C1(CN2CCCCCC2)CC1
InChIInChI=1S/C11H20N2S/c12-10(14)11(5-6-11)9-13-7-3-1-2-4-8-13/h1-9H2,(H2,12,14)
InChIKeyUSXNLSXJPDTBEA-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.93
Rot. Bonds3

About 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide

1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide (PubChem CID 82113426) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide
PubChem CID82113426
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide
SMILESNC(=S)C1(CN2CCCCCC2)CC1
InChIInChI=1S/C11H20N2S/c12-10(14)11(5-6-11)9-13-7-3-1-2-4-8-13/h1-9H2,(H2,12,14)
InChIKeyUSXNLSXJPDTBEA-UHFFFAOYSA-N
XLogP1.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide 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

1-(piperidin-1-ylmethyl)cyclopropane-1-carbothioamide
CID 82112272
1-(piperidin-1-ylmethyl)cyclobutane-1-carboxylic acid
CID 83831372
2-(azepan-1-yl)ethanethioamide
CID 24695498
1-[(2-ethylpiperidin-1-yl)methyl]cyclopentane-1-carbothioamide
CID 82120203
3-(azepan-1-yl)propanethioamide
CID 24698723
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
[1-(azepan-1-ylmethyl)cyclobutyl]methanamine
CID 82171578
[1-(azepan-1-ylmethyl)cyclohexyl]methanol
CID 62270892
1-[(1-chlorocyclohexyl)methyl]pyrrolidine
CID 121219276
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide
CID 114015105
1-(azetidin-1-ylmethyl)cyclohexan-1-ol
CID 84731810
[1-(pyrrolidin-1-ylmethyl)cyclopentyl]methanamine
CID 62261664

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide?
The IUPAC name of 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide (CID 82113426) is 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide?
The canonical SMILES for 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide is NC(=S)C1(CN2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide?
The InChIKey is USXNLSXJPDTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c12-10(14)11(5-6-11)9-13-7-3-1-2-4-8-13/h1-9H2,(H2,12,14).
What are the key properties of 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide?
1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide has a molecular weight of 212.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 82113426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).