4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

C17H20N2S — CID 62301586

IUPAC4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C17H20N2S/c1-12-5-4-6-14(9-12)11-19(3)16-10-13(2)7-8-15(16)17(18)20/h4-10H,11H2,1-3H3,(H2,18,20)
InChIKeyUNPBTKITRSOKKQ-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.57
Rot. Bonds4

About 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (PubChem CID 62301586) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
PubChem CID62301586
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C17H20N2S/c1-12-5-4-6-14(9-12)11-19(3)16-10-13(2)7-8-15(16)17(18)20/h4-10H,11H2,1-3H3,(H2,18,20)
InChIKeyUNPBTKITRSOKKQ-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939000
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 63026797
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
CID 62302439

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (CID 62301586) is 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is Cc1cccc(CN(C)c2cc(C)ccc2C(N)=S)c1.
What is the InChIKey of 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The InChIKey is UNPBTKITRSOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-5-4-6-14(9-12)11-19(3)16-10-13(2)7-8-15(16)17(18)20/h4-10H,11H2,1-3H3,(H2,18,20).
What are the key properties of 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 62301586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).