N-(azepane-1-carbothioyl)-4-methylbenzamide

C15H20N2OS — CID 909216

IUPACN-(azepane-1-carbothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C15H20N2OS/c1-12-6-8-13(9-7-12)14(18)16-15(19)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,16,18,19)
InChIKeyDOGGWXORDHKARC-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.89
Rot. Bonds1

About N-(azepane-1-carbothioyl)-4-methylbenzamide

N-(azepane-1-carbothioyl)-4-methylbenzamide (PubChem CID 909216) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-methylbenzamide
PubChem CID909216
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(azepane-1-carbothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C15H20N2OS/c1-12-6-8-13(9-7-12)14(18)16-15(19)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,16,18,19)
InChIKeyDOGGWXORDHKARC-UHFFFAOYSA-N
XLogP2.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(azepane-1-carbothioyl)-4-methylbenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-methylbenzamide (CID 909216) is N-(azepane-1-carbothioyl)-4-methylbenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-methylbenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-methylbenzamide?
The InChIKey is DOGGWXORDHKARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12-6-8-13(9-7-12)14(18)16-15(19)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,16,18,19).
What are the key properties of N-(azepane-1-carbothioyl)-4-methylbenzamide?
N-(azepane-1-carbothioyl)-4-methylbenzamide has a molecular weight of 276.40 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-methylbenzamide is sourced from PubChem (CID 909216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).