3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide

C14H21N3O2S2 — CID 62105771

IUPAC3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21N3O2S2/c1-11-6-7-12(14(15)20)10-13(11)16-21(18,19)17-8-4-2-3-5-9-17/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,20)
InChIKeyRCMZRPOEUPLFFI-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.16
Rot. Bonds4

About 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide

3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide (PubChem CID 62105771) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
PubChem CID62105771
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21N3O2S2/c1-11-6-7-12(14(15)20)10-13(11)16-21(18,19)17-8-4-2-3-5-9-17/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,20)
InChIKeyRCMZRPOEUPLFFI-UHFFFAOYSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.16
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

N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651
2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
CID 107799131
N-(3-amino-2,4-dimethylphenyl)piperidine-1-sulfonamide
CID 54880821
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
CID 103144757
N-(5-carbamothioyl-2-methylphenyl)formamide
CID 64991749
ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate
CID 62104646
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
1-[(2,5-dimethylphenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60858070
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 107592686

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide?
The IUPAC name of 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide (CID 62105771) is 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide?
The InChIKey is RCMZRPOEUPLFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11-6-7-12(14(15)20)10-13(11)16-21(18,19)17-8-4-2-3-5-9-17/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,20).
What are the key properties of 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide?
3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).