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

C13H20N2O2S2 — CID 61429361

IUPAC4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-10(2)8-9-15(3)19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,10H,8-9H2,1-3H3,(H2,14,18)
InChIKeyDIWMTYUZJHRBBY-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.99
Rot. Bonds6

About 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide

4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide (PubChem CID 61429361) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
PubChem CID61429361
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-10(2)8-9-15(3)19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,10H,8-9H2,1-3H3,(H2,14,18)
InChIKeyDIWMTYUZJHRBBY-UHFFFAOYSA-N
XLogP1.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.99
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]benzenecarbothioamide
CID 54879331
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
4-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429258
4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
CID 79491705
6-amino-N-methyl-N-(3-methylbutyl)pyridine-3-sulfonamide
CID 62152603
N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 61428753
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
4-[cyclopropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 43265132
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
2-[(4-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452669

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide (CID 61429361) is 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide is CC(C)CCN(C)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DIWMTYUZJHRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-10(2)8-9-15(3)19(16,17)12-6-4-11(5-7-12)13(14)18/h4-7,10H,8-9H2,1-3H3,(H2,14,18).
What are the key properties of 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide?
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 61429361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).