3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide

C13H20N2O2S2 — CID 106997699

IUPAC3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)C
InChIInChI=1S/C13H20N2O2S2/c1-9(2)8-15(4)19(16,17)12-6-5-11(13(14)18)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,14,18)
InChIKeyRZXFXZRXTNNAQR-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.91
Rot. Bonds5

About 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide

3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide (PubChem CID 106997699) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
PubChem CID106997699
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)C
InChIInChI=1S/C13H20N2O2S2/c1-9(2)8-15(4)19(16,17)12-6-5-11(13(14)18)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,14,18)
InChIKeyRZXFXZRXTNNAQR-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.91
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

4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808
4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998400
4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998310
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
5-amino-N,2-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271671
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
5-amino-N,2,3-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271659
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 80704428

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide (CID 106997699) is 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)C.
What is the InChIKey of 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is RZXFXZRXTNNAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-9(2)8-15(4)19(16,17)12-6-5-11(13(14)18)7-10(12)3/h5-7,9H,8H2,1-4H3,(H2,14,18).
What are the key properties of 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide?
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106997699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).