2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide

C13H17ClN2O3S2 — CID 102862562

IUPAC2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N(CCO)C2CCC2)cc1Cl
InChIInChI=1S/C13H17ClN2O3S2/c14-12-8-10(4-5-11(12)13(15)20)21(18,19)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,20)
InChIKeyXAIPQQWUYVDSNE-UHFFFAOYSA-N
MW348.88 g/mol
LogP1.51
Rot. Bonds6

About 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide

2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 102862562) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
PubChem CID102862562
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N(CCO)C2CCC2)cc1Cl
InChIInChI=1S/C13H17ClN2O3S2/c14-12-8-10(4-5-11(12)13(15)20)21(18,19)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,20)
InChIKeyXAIPQQWUYVDSNE-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.51
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

2-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
CID 102862565
3-amino-N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140188
3-amino-N-cyclopentyl-4-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140381
5,6-dichloro-N-cyclopentyl-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 64607444
4-bromo-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675801
6-chloro-N-cyclohexyl-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 61046307
4-amino-N-cyclopentyl-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81440815
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-6-(methylamino)pyridine-3-sulfonamide
CID 102870293
2-amino-5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102859200
2-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 102675724
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609
N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethoxybenzenesulfonamide
CID 43577523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide (CID 102862562) is 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)N(CCO)C2CCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is XAIPQQWUYVDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c14-12-8-10(4-5-11(12)13(15)20)21(18,19)16(6-7-17)9-2-1-3-9/h4-5,8-9,17H,1-3,6-7H2,(H2,15,20).
What are the key properties of 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide?
2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 348.88 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 102862562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).