3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide

C14H22N2O2S2 — CID 61428642

IUPAC3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCC(C)CCN(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-11(2)7-8-16(3)20(17,18)10-12-5-4-6-13(9-12)14(15)19/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,19)
InChIKeyJLJVPTIEQCJYML-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.13
Rot. Bonds7

About 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide

3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 61428642) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
PubChem CID61428642
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCC(C)CCN(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-11(2)7-8-16(3)20(17,18)10-12-5-4-6-13(9-12)14(15)19/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,19)
InChIKeyJLJVPTIEQCJYML-UHFFFAOYSA-N
XLogP2.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
3-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429310
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide (CID 61428642) is 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide is CC(C)CCN(C)S(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is JLJVPTIEQCJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-11(2)7-8-16(3)20(17,18)10-12-5-4-6-13(9-12)14(15)19/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,19).
What are the key properties of 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide?
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 61428642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).