2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide

C15H22N2OS — CID 107929385

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
SMILESCc1ccc(N2CCCC(C)(O)CC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-11-4-5-13(12(10-11)14(16)19)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3,(H2,16,19)
InChIKeyCNDHSQHTPOPCGX-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.37
Rot. Bonds2

About 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide

2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide (PubChem CID 107929385) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
PubChem CID107929385
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
SMILESCc1ccc(N2CCCC(C)(O)CC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-11-4-5-13(12(10-11)14(16)19)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3,(H2,16,19)
InChIKeyCNDHSQHTPOPCGX-UHFFFAOYSA-N
XLogP2.37
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Azepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153669
2-(4-Methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153682
2-[4-(Hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
CID 43331296
2-[2-Hydroxyethyl(propyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 61425932
2-[Butyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 61446624
2-[3-Hydroxypropyl(propan-2-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 61583845
2-(2-Methyl-1,4-oxazepan-4-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 62972575
2-[3-Methoxypropyl(methyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 63007546
2-(4-Methylazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 63627569
2-(2-Methylazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
CID 64162619
2-[(3-Hydroxycyclobutyl)methyl-methylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 65981270
5-Fluoro-2-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarbothioamide
CID 79376526

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide (CID 107929385) is 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide is Cc1ccc(N2CCCC(C)(O)CC2)c(C(N)=S)c1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide?
The InChIKey is CNDHSQHTPOPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-4-5-13(12(10-11)14(16)19)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide?
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).