4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide

C11H10ClN3O2S3 — CID 103414697

IUPAC4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(C(N)=S)ccc2Cl)s1
InChIInChI=1S/C11H10ClN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-4-7(11(13)18)2-3-8(9)12/h2-5,15H,1H3,(H2,13,18)
InChIKeyHHYSNMMVFZAVJE-UHFFFAOYSA-N
MW347.87 g/mol
LogP2.54
Rot. Bonds4

About 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide

4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 103414697) has the molecular formula C11H10ClN3O2S3 and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
PubChem CID103414697
Molecular FormulaC11H10ClN3O2S3
Molecular Weight347.87 g/mol
Exact Mass346.96
IUPAC Name4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(C(N)=S)ccc2Cl)s1
InChIInChI=1S/C11H10ClN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-4-7(11(13)18)2-3-8(9)12/h2-5,15H,1H3,(H2,13,18)
InChIKeyHHYSNMMVFZAVJE-UHFFFAOYSA-N
XLogP2.54
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
N-(4-amino-2-chlorophenyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413759
4-chloro-3-(sulfamoylamino)benzenecarbothioamide
CID 114959203
N-(2-amino-4-methylphenyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413785
3,5-dichloro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103414384
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
N-(2-amino-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413734
2-chloro-N-(2-chloro-5-iodophenyl)-1,3-thiazole-5-sulfonamide
CID 114259497
5-bromo-N'-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarboximidamide
CID 103415758
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide (CID 103414697) is 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide is Cc1ncc(S(=O)(=O)Nc2cc(C(N)=S)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is HHYSNMMVFZAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-4-7(11(13)18)2-3-8(9)12/h2-5,15H,1H3,(H2,13,18).
What are the key properties of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 347.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 103414697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).