4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide

C14H22N2O2S2 — CID 63004382

IUPAC4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
SMILESCC(C)CCCNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-11(2)4-3-9-16-20(17,18)10-12-5-7-13(8-6-12)14(15)19/h5-8,11,16H,3-4,9-10H2,1-2H3,(H2,15,19)
InChIKeyRGFSPPVLTFOIPH-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.18
Rot. Bonds8

About 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide

4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 63004382) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
PubChem CID63004382
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
SMILESCC(C)CCCNS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-11(2)4-3-9-16-20(17,18)10-12-5-7-13(8-6-12)14(15)19/h5-8,11,16H,3-4,9-10H2,1-2H3,(H2,15,19)
InChIKeyRGFSPPVLTFOIPH-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(aminomethyl)phenyl]-N-(4-methylpentyl)methanesulfonamide
CID 63003353
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
1-(4-aminophenyl)-N-(5-methylhexyl)methanesulfonamide
CID 115324575
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
CID 61477660
4-(3-methylbutyl)benzenecarbothioamide
CID 54180447
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
CID 107814647

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide (CID 63004382) is 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide is CC(C)CCCNS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is RGFSPPVLTFOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-11(2)4-3-9-16-20(17,18)10-12-5-7-13(8-6-12)14(15)19/h5-8,11,16H,3-4,9-10H2,1-2H3,(H2,15,19).
What are the key properties of 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide?
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 63004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).