4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide

C15H20N2O2S2 — CID 106920118

IUPAC4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C2CC2)C2CC2)ccc1C(N)=S
InChIInChI=1S/C15H20N2O2S2/c1-9-8-12(6-7-13(9)15(16)20)21(18,19)17-14(10-2-3-10)11-4-5-11/h6-8,10-11,14,17H,2-5H2,1H3,(H2,16,20)
InChIKeyHIKKBLUXQCYTPB-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.10
Rot. Bonds6

About 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide

4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide (PubChem CID 106920118) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
PubChem CID106920118
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC(C2CC2)C2CC2)ccc1C(N)=S
InChIInChI=1S/C15H20N2O2S2/c1-9-8-12(6-7-13(9)15(16)20)21(18,19)17-14(10-2-3-10)11-4-5-11/h6-8,10-11,14,17H,2-5H2,1H3,(H2,16,20)
InChIKeyHIKKBLUXQCYTPB-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.10
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

2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
CID 106920065
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 106920023

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide (CID 106920118) is 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)NC(C2CC2)C2CC2)ccc1C(N)=S.
What is the InChIKey of 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
The InChIKey is HIKKBLUXQCYTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-9-8-12(6-7-13(9)15(16)20)21(18,19)17-14(10-2-3-10)11-4-5-11/h6-8,10-11,14,17H,2-5H2,1H3,(H2,16,20).
What are the key properties of 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide?
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide has a molecular weight of 324.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).