3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide

C11H9ClN4O2S2 — CID 107588792

IUPAC3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2cncnc2)c(Cl)c1
InChIInChI=1S/C11H9ClN4O2S2/c12-9-3-7(11(13)19)1-2-10(9)20(17,18)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,19)
InChIKeyYJGCHFFOBYKXSI-UHFFFAOYSA-N
MW328.81 g/mol
LogP1.57
Rot. Bonds4

About 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide

3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide (PubChem CID 107588792) has the molecular formula C11H9ClN4O2S2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
PubChem CID107588792
Molecular FormulaC11H9ClN4O2S2
Molecular Weight328.81 g/mol
Exact Mass327.99
IUPAC Name3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)Nc2cncnc2)c(Cl)c1
InChIInChI=1S/C11H9ClN4O2S2/c12-9-3-7(11(13)19)1-2-10(9)20(17,18)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,19)
InChIKeyYJGCHFFOBYKXSI-UHFFFAOYSA-N
XLogP1.57
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 51.57
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-bromo-2-chloro-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856694
3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
CID 113370429
5-amino-2-chloro-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587461
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
5-amino-2-chloro-4-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587500
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide
CID 106418008
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
4-fluoro-3-(pyrimidin-5-ylsulfamoyl)benzoic acid
CID 104856668
4-chloro-3-(sulfamoylamino)benzenecarbothioamide
CID 114959203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide (CID 107588792) is 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)Nc2cncnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is YJGCHFFOBYKXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S2/c12-9-3-7(11(13)19)1-2-10(9)20(17,18)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,19).
What are the key properties of 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide?
3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 328.81 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 107588792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).