4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide

C15H24N2O2S2 — CID 83141703

IUPAC4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
SMILESCC(CNS(=O)(=O)Cc1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C15H24N2O2S2/c1-11(15(2,3)4)9-17-21(18,19)10-12-5-7-13(8-6-12)14(16)20/h5-8,11,17H,9-10H2,1-4H3,(H2,16,20)
InChIKeyABQYLSJKEMLTNB-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.42
Rot. Bonds6

About 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide

4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 83141703) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
PubChem CID83141703
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
SMILESCC(CNS(=O)(=O)Cc1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C15H24N2O2S2/c1-11(15(2,3)4)9-17-21(18,19)10-12-5-7-13(8-6-12)14(16)20/h5-8,11,17H,9-10H2,1-4H3,(H2,16,20)
InChIKeyABQYLSJKEMLTNB-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.42
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

4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
4-(2,3-dimethylbutylsulfamoyl)benzenecarbothioamide
CID 64597912
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
CID 65220967
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide (CID 83141703) is 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide is CC(CNS(=O)(=O)Cc1ccc(C(N)=S)cc1)C(C)(C)C.
What is the InChIKey of 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is ABQYLSJKEMLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-11(15(2,3)4)9-17-21(18,19)10-12-5-7-13(8-6-12)14(16)20/h5-8,11,17H,9-10H2,1-4H3,(H2,16,20).
What are the key properties of 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide?
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 328.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 83141703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).