3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide

C12H18N2O2S3 — CID 112659694

IUPAC3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H18N2O2S3/c1-9(8-18-3)14(2)19(15,16)11-6-4-5-10(7-11)12(13)17/h4-7,9H,8H2,1-3H3,(H2,13,17)
InChIKeyDZJILQISFUNLIH-UHFFFAOYSA-N
MW318.49 g/mol
LogP1.69
Rot. Bonds6

About 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide

3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 112659694) has the molecular formula C12H18N2O2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
PubChem CID112659694
Molecular FormulaC12H18N2O2S3
Molecular Weight318.49 g/mol
Exact Mass318.05
IUPAC Name3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H18N2O2S3/c1-9(8-18-3)14(2)19(15,16)11-6-4-5-10(7-11)12(13)17/h4-7,9H,8H2,1-3H3,(H2,13,17)
InChIKeyDZJILQISFUNLIH-UHFFFAOYSA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-(1-aminopropyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986124
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
N-(1-aminopropan-2-yl)-N-methyl-3-propanoylbenzenesulfonamide
CID 119983014
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide (CID 112659694) is 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide is CSCC(C)N(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DZJILQISFUNLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S3/c1-9(8-18-3)14(2)19(15,16)11-6-4-5-10(7-11)12(13)17/h4-7,9H,8H2,1-3H3,(H2,13,17).
What are the key properties of 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide?
3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 318.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 112659694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).