5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide

C14H20N2S — CID 114108061

IUPAC5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCC2(C)CCC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-4-5-12(11(8-10)13(15)17)16-9-14(2)6-3-7-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,17)
InChIKeyPYXRXQKBWAEDAA-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.23
Rot. Bonds4

About 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide

5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide (PubChem CID 114108061) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
PubChem CID114108061
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCC2(C)CCC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-4-5-12(11(8-10)13(15)17)16-9-14(2)6-3-7-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,17)
InChIKeyPYXRXQKBWAEDAA-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[(1-methylcyclobutyl)methylamino]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-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-(methylamino)-N-[(1-methylcyclobutyl)methyl]benzamide
CID 114109568
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-fluoro-4-methyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 130611807
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 107928832

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide (CID 114108061) is 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide is Cc1ccc(NCC2(C)CCC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide?
The InChIKey is PYXRXQKBWAEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-4-5-12(11(8-10)13(15)17)16-9-14(2)6-3-7-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,17).
What are the key properties of 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide?
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114108061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).