4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide

C14H22N2O2S2 — CID 106329112

IUPAC4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-4-14(3,5-2)16-20(17,18)10-11-6-8-12(9-7-11)13(15)19/h6-9,16H,4-5,10H2,1-3H3,(H2,15,19)
InChIKeyGNDRFCYBOUAJCW-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.32
Rot. Bonds7

About 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide

4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 106329112) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID106329112
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-4-14(3,5-2)16-20(17,18)10-11-6-8-12(9-7-11)13(15)19/h6-9,16H,4-5,10H2,1-3H3,(H2,15,19)
InChIKeyGNDRFCYBOUAJCW-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.32
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
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
1-[4-(ethylaminomethyl)phenyl]-N-(3-methylpentan-3-yl)methanesulfonamide
CID 106331914
4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
1-(4-aminophenyl)-N-(2-methylbutan-2-yl)methanesulfonamide
CID 29032685
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
CID 61477660

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide (CID 106329112) is 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide is CCC(C)(CC)NS(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is GNDRFCYBOUAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-4-14(3,5-2)16-20(17,18)10-11-6-8-12(9-7-11)13(15)19/h6-9,16H,4-5,10H2,1-3H3,(H2,15,19).
What are the key properties of 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide?
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 106329112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).