4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide

C14H20N2O3S2 — CID 106998093

IUPAC4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NC1CCCCC1O
InChIInChI=1S/C14H20N2O3S2/c1-9-8-10(14(15)20)6-7-13(9)21(18,19)16-11-4-2-3-5-12(11)17/h6-8,11-12,16-17H,2-5H2,1H3,(H2,15,20)
InChIKeyDICWUUFHBQFAMJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.21
Rot. Bonds4

About 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide

4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106998093) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106998093
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NC1CCCCC1O
InChIInChI=1S/C14H20N2O3S2/c1-9-8-10(14(15)20)6-7-13(9)21(18,19)16-11-4-2-3-5-12(11)17/h6-8,11-12,16-17H,2-5H2,1H3,(H2,15,20)
InChIKeyDICWUUFHBQFAMJ-UHFFFAOYSA-N
XLogP1.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
2-amino-N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 55063930
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 107213448
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
N-(2-hydroxycyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 55064031
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
5-amino-2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide
CID 107213615
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
CID 104953272
4-amino-2-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213542

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide (CID 106998093) is 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NC1CCCCC1O.
What is the InChIKey of 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is DICWUUFHBQFAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-8-10(14(15)20)6-7-13(9)21(18,19)16-11-4-2-3-5-12(11)17/h6-8,11-12,16-17H,2-5H2,1H3,(H2,15,20).
What are the key properties of 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide?
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).