N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide

C15H22N2O2S — CID 697065

IUPACN-(3,4-dimethoxyphenyl)azepane-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H22N2O2S/c1-18-13-8-7-12(11-14(13)19-2)16-15(20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,20)
InChIKeyAVPHBMHPZUOFIV-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.28
Rot. Bonds3

About N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide

N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide (PubChem CID 697065) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)azepane-1-carbothioamide
PubChem CID697065
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-(3,4-dimethoxyphenyl)azepane-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H22N2O2S/c1-18-13-8-7-12(11-14(13)19-2)16-15(20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,20)
InChIKeyAVPHBMHPZUOFIV-UHFFFAOYSA-N
XLogP3.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide (CID 697065) is N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide is COc1ccc(NC(=S)N2CCCCCC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide?
The InChIKey is AVPHBMHPZUOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-13-8-7-12(11-14(13)19-2)16-15(20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,20).
What are the key properties of N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide?
N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide is sourced from PubChem (CID 697065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).