3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide

C11H10ClN3O3S2 — CID 106418008

IUPAC3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccno2)c(Cl)c1
InChIInChI=1S/C11H10ClN3O3S2/c12-9-5-7(11(13)19)1-2-10(9)20(16,17)15-6-8-3-4-14-18-8/h1-5,15H,6H2,(H2,13,19)
InChIKeyJTDUSXGVGVXHTE-UHFFFAOYSA-N
MW331.81 g/mol
LogP1.44
Rot. Bonds5

About 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide

3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 106418008) has the molecular formula C11H10ClN3O3S2 and a molecular weight of 331.81 g/mol. Its IUPAC name is 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID106418008
Molecular FormulaC11H10ClN3O3S2
Molecular Weight331.81 g/mol
Exact Mass330.99
IUPAC Name3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCc2ccno2)c(Cl)c1
InChIInChI=1S/C11H10ClN3O3S2/c12-9-5-7(11(13)19)1-2-10(9)20(16,17)15-6-8-3-4-14-18-8/h1-5,15H,6H2,(H2,13,19)
InChIKeyJTDUSXGVGVXHTE-UHFFFAOYSA-N
XLogP1.44
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 51.44
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

3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
CID 113370429
5-amino-2,4-difluoro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413925
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 114186280
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
2-bromo-5-(hydroxymethyl)-N-(1,2-oxazol-5-ylmethyl)furan-3-sulfonamide
CID 106423589
5-amino-2-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413894
3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
CID 107588792
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide (CID 106418008) is 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)NCc2ccno2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is JTDUSXGVGVXHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S2/c12-9-5-7(11(13)19)1-2-10(9)20(16,17)15-6-8-3-4-14-18-8/h1-5,15H,6H2,(H2,13,19).
What are the key properties of 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide?
3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 331.81 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106418008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).