2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide

C14H20N2O3S2 — CID 107468655

IUPAC2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1NS(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H20N2O3S2/c1-19-12-9-5-8-11(14(15)20)13(12)16-21(17,18)10-6-3-2-4-7-10/h5,8-10,16H,2-4,6-7H2,1H3,(H2,15,20)
InChIKeyXYAZQTAFEYSSMW-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.40
Rot. Bonds5

About 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide

2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide (PubChem CID 107468655) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide
PubChem CID107468655
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1NS(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H20N2O3S2/c1-19-12-9-5-8-11(14(15)20)13(12)16-21(17,18)10-6-3-2-4-7-10/h5,8-10,16H,2-4,6-7H2,1H3,(H2,15,20)
InChIKeyXYAZQTAFEYSSMW-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107468665
3-(cyclohexylsulfonylamino)benzenecarbothioamide
CID 61066190
3-(cyclopentylsulfonylamino)benzenecarbothioamide
CID 105361104
N-(2-carbamothioyl-6-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107468539
N-(2-carbamothioyl-6-methoxyphenyl)oxolane-3-carboxamide
CID 107468521
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyloxolane-3-carboxamide
CID 107468432
4-(cyclohexylsulfonylamino)-3-methoxybenzenecarboximidamide
CID 104850131
1-(2-carbamothioyl-6-methoxyphenyl)-3-phenylurea
CID 107468600
N-(2-amino-6-methylphenyl)cyclohexanesulfonamide
CID 61065471
3-chloro-2-(cyclohexylsulfonylamino)benzoic acid
CID 107049283
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylbutanamide
CID 107468545
N-(2-cyano-6-methoxyphenyl)oxane-4-sulfonamide
CID 107468277

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide?
The IUPAC name of 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide (CID 107468655) is 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide is COc1cccc(C(N)=S)c1NS(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide?
The InChIKey is XYAZQTAFEYSSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-19-12-9-5-8-11(14(15)20)13(12)16-21(17,18)10-6-3-2-4-7-10/h5,8-10,16H,2-4,6-7H2,1H3,(H2,15,20).
What are the key properties of 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide?
2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 107468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).