3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

C13H19ClN2O2S2 — CID 106329117

IUPAC3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-4-13(3,5-2)16-20(17,18)11-7-6-9(12(15)19)8-10(11)14/h6-8,16H,4-5H2,1-3H3,(H2,15,19)
InChIKeyYZVQZBNPZBCOKA-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.83
Rot. Bonds6

About 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106329117) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
PubChem CID106329117
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2O2S2/c1-4-13(3,5-2)16-20(17,18)11-7-6-9(12(15)19)8-10(11)14/h6-8,16H,4-5H2,1-3H3,(H2,15,19)
InChIKeyYZVQZBNPZBCOKA-UHFFFAOYSA-N
XLogP2.83
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
CID 107588792
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
3-chloro-4-(1,2-oxazol-5-ylmethylsulfamoyl)benzenecarbothioamide
CID 106418008
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (CID 106329117) is 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is CCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is YZVQZBNPZBCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-4-13(3,5-2)16-20(17,18)11-7-6-9(12(15)19)8-10(11)14/h6-8,16H,4-5H2,1-3H3,(H2,15,19).
What are the key properties of 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 334.89 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106329117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).