2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide

C14H20N2O3S2 — CID 107404607

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H20N2O3S2/c1-14(17)7-4-9-16(10-8-14)21(18,19)12-6-3-2-5-11(12)13(15)20/h2-3,5-6,17H,4,7-10H2,1H3,(H2,15,20)
InChIKeyYVHBBGYRJKKGCL-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.25
Rot. Bonds3

About 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide

2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 107404607) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
PubChem CID107404607
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C14H20N2O3S2/c1-14(17)7-4-9-16(10-8-14)21(18,19)12-6-3-2-5-11(12)13(15)20/h2-3,5-6,17H,4,7-10H2,1H3,(H2,15,20)
InChIKeyYVHBBGYRJKKGCL-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
1-(2,3-dichlorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103333
2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 61215800
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 103356140
2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43093710
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904
5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 107405922

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide (CID 107404607) is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide is CC1(O)CCCN(S(=O)(=O)c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is YVHBBGYRJKKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-14(17)7-4-9-16(10-8-14)21(18,19)12-6-3-2-5-11(12)13(15)20/h2-3,5-6,17H,4,7-10H2,1H3,(H2,15,20).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide?
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 107404607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).