5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide

C15H24N2S — CID 107929010

IUPAC5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC(C)CCC(C)C)c(C(N)=S)c1
InChIInChI=1S/C15H24N2S/c1-10(2)5-7-12(4)17-14-8-6-11(3)9-13(14)15(16)18/h6,8-10,12,17H,5,7H2,1-4H3,(H2,16,18)
InChIKeyNJUWTELTLWNCDL-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.87
Rot. Bonds6

About 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide

5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide (PubChem CID 107929010) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
PubChem CID107929010
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC(C)CCC(C)C)c(C(N)=S)c1
InChIInChI=1S/C15H24N2S/c1-10(2)5-7-12(4)17-14-8-6-11(3)9-13(14)15(16)18/h6,8-10,12,17H,5,7H2,1-4H3,(H2,16,18)
InChIKeyNJUWTELTLWNCDL-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
CID 107929284
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
CID 107928693
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(2-carbamothioyl-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107929244
5-methyl-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107928719

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide (CID 107929010) is 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide is Cc1ccc(NC(C)CCC(C)C)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The InChIKey is NJUWTELTLWNCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-10(2)5-7-12(4)17-14-8-6-11(3)9-13(14)15(16)18/h6,8-10,12,17H,5,7H2,1-4H3,(H2,16,18).
What are the key properties of 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide?
5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107929010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).