3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide

C15H22N2OS — CID 116634853

IUPAC3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H22N2OS/c16-15(19)13-6-4-5-12(9-13)10-17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11H2,(H2,16,19)
InChIKeyTTWZOYVTRPQPGZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.06
Rot. Bonds4

About 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide

3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide (PubChem CID 116634853) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
PubChem CID116634853
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H22N2OS/c16-15(19)13-6-4-5-12(9-13)10-17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11H2,(H2,16,19)
InChIKeyTTWZOYVTRPQPGZ-UHFFFAOYSA-N
XLogP2.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide (CID 116634853) is 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CCCCCC2CO)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
The InChIKey is TTWZOYVTRPQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c16-15(19)13-6-4-5-12(9-13)10-17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11H2,(H2,16,19).
What are the key properties of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide?
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 116634853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).