2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide

C14H22N2S — CID 81277988

IUPAC2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(C)(C)N(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-6-14(3,4)16(5)11-7-8-12(13(15)17)10(2)9-11/h7-9H,6H2,1-5H3,(H2,15,17)
InChIKeyZYBYFGBFGLLUJN-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.25
Rot. Bonds4

About 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide

2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide (PubChem CID 81277988) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
PubChem CID81277988
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(C)(C)N(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-6-14(3,4)16(5)11-7-8-12(13(15)17)10(2)9-11/h7-9H,6H2,1-5H3,(H2,15,17)
InChIKeyZYBYFGBFGLLUJN-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide (CID 81277988) is 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide is CCC(C)(C)N(C)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide?
The InChIKey is ZYBYFGBFGLLUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-6-14(3,4)16(5)11-7-8-12(13(15)17)10(2)9-11/h7-9H,6H2,1-5H3,(H2,15,17).
What are the key properties of 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide?
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 81277988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).