N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide

C16H24N2S — CID 115389302

IUPACN-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCCCCC2C)c1
InChIInChI=1S/C16H24N2S/c1-12-9-13(2)11-15(10-12)17-16(19)18-8-6-4-5-7-14(18)3/h9-11,14H,4-8H2,1-3H3,(H,17,19)
InChIKeyQLAMBXFGPIINDQ-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.26
Rot. Bonds1

About N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide

N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide (PubChem CID 115389302) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
PubChem CID115389302
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCCCCC2C)c1
InChIInChI=1S/C16H24N2S/c1-12-9-13(2)11-15(10-12)17-16(19)18-8-6-4-5-7-14(18)3/h9-11,14H,4-8H2,1-3H3,(H,17,19)
InChIKeyQLAMBXFGPIINDQ-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide (CID 115389302) is N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCCCCC2C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide?
The InChIKey is QLAMBXFGPIINDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-9-13(2)11-15(10-12)17-16(19)18-8-6-4-5-7-14(18)3/h9-11,14H,4-8H2,1-3H3,(H,17,19).
What are the key properties of N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide?
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide is sourced from PubChem (CID 115389302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).