3-(cyclohexylsulfonylamino)benzenecarbothioamide

C13H18N2O2S2 — CID 61066190

IUPAC3-(cyclohexylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)10-5-4-6-11(9-10)15-19(16,17)12-7-2-1-3-8-12/h4-6,9,12,15H,1-3,7-8H2,(H2,14,18)
InChIKeyZAQFNHSOKDMRLO-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.40
Rot. Bonds4

About 3-(cyclohexylsulfonylamino)benzenecarbothioamide

3-(cyclohexylsulfonylamino)benzenecarbothioamide (PubChem CID 61066190) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-(cyclohexylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclohexylsulfonylamino)benzenecarbothioamide
PubChem CID61066190
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-(cyclohexylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)10-5-4-6-11(9-10)15-19(16,17)12-7-2-1-3-8-12/h4-6,9,12,15H,1-3,7-8H2,(H2,14,18)
InChIKeyZAQFNHSOKDMRLO-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.40
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

3-(cyclopentylsulfonylamino)benzenecarbothioamide
CID 105361104
3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62083528
N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
2-[3-(cyclohexylsulfonylamino)phenyl]acetic acid
CID 65345488
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
2-(cyclohexylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 107468655
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
4-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62086198
2-[3-(cyclohexylsulfonylamino)phenoxy]acetic acid
CID 54424546

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-(cyclohexylsulfonylamino)benzenecarbothioamide (CID 61066190) is 3-(cyclohexylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-(cyclohexylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-(cyclohexylsulfonylamino)benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)C2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfonylamino)benzenecarbothioamide?
The InChIKey is ZAQFNHSOKDMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c14-13(18)10-5-4-6-11(9-10)15-19(16,17)12-7-2-1-3-8-12/h4-6,9,12,15H,1-3,7-8H2,(H2,14,18).
What are the key properties of 3-(cyclohexylsulfonylamino)benzenecarbothioamide?
3-(cyclohexylsulfonylamino)benzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 61066190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).