4-chloro-3-(sulfamoylamino)benzenecarbothioamide

C7H8ClN3O2S2 — CID 114959203

IUPAC4-chloro-3-(sulfamoylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(NS(N)(=O)=O)c1
InChIInChI=1S/C7H8ClN3O2S2/c8-5-2-1-4(7(9)14)3-6(5)11-15(10,12)13/h1-3,11H,(H2,9,14)(H2,10,12,13)
InChIKeyISIXBLKDTPRBGK-UHFFFAOYSA-N
MW265.75 g/mol
LogP0.59
Rot. Bonds3

About 4-chloro-3-(sulfamoylamino)benzenecarbothioamide

4-chloro-3-(sulfamoylamino)benzenecarbothioamide (PubChem CID 114959203) has the molecular formula C7H8ClN3O2S2 and a molecular weight of 265.75 g/mol. Its IUPAC name is 4-chloro-3-(sulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(sulfamoylamino)benzenecarbothioamide
PubChem CID114959203
Molecular FormulaC7H8ClN3O2S2
Molecular Weight265.75 g/mol
Exact Mass264.97
IUPAC Name4-chloro-3-(sulfamoylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(NS(N)(=O)=O)c1
InChIInChI=1S/C7H8ClN3O2S2/c8-5-2-1-4(7(9)14)3-6(5)11-15(10,12)13/h1-3,11H,(H2,9,14)(H2,10,12,13)
InChIKeyISIXBLKDTPRBGK-UHFFFAOYSA-N
XLogP0.59
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(sulfamoylamino)benzamide
CID 112573335
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
CID 114808498
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 103414697
1-chloro-4-methyl-2-(sulfamoylamino)benzene
CID 107638348
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
N-(5-carbamothioyl-2-chlorophenyl)-2-propylpentanamide
CID 82984602
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
N-(5-carbamothioyl-2-chlorophenyl)-5-fluoro-2-hydroxybenzamide
CID 115298760
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(sulfamoylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(sulfamoylamino)benzenecarbothioamide (CID 114959203) is 4-chloro-3-(sulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(sulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(sulfamoylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)c(NS(N)(=O)=O)c1.
What is the InChIKey of 4-chloro-3-(sulfamoylamino)benzenecarbothioamide?
The InChIKey is ISIXBLKDTPRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O2S2/c8-5-2-1-4(7(9)14)3-6(5)11-15(10,12)13/h1-3,11H,(H2,9,14)(H2,10,12,13).
What are the key properties of 4-chloro-3-(sulfamoylamino)benzenecarbothioamide?
4-chloro-3-(sulfamoylamino)benzenecarbothioamide has a molecular weight of 265.75 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(sulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 114959203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).