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

C17H20N2S — CID 62314848

IUPAC4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1cccc(CCNc2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C17H20N2S/c1-12-4-3-5-14(10-12)8-9-19-16-11-13(2)6-7-15(16)17(18)20/h3-7,10-11,19H,8-9H2,1-2H3,(H2,18,20)
InChIKeyKZKOQADVEDRAQG-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.59
Rot. Bonds5

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

4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide (PubChem CID 62314848) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
PubChem CID62314848
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1cccc(CCNc2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C17H20N2S/c1-12-4-3-5-14(10-12)8-9-19-16-11-13(2)6-7-15(16)17(18)20/h3-7,10-11,19H,8-9H2,1-2H3,(H2,18,20)
InChIKeyKZKOQADVEDRAQG-UHFFFAOYSA-N
XLogP3.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314669
2-amino-3-[2-(3-methylphenyl)ethylamino]benzamide
CID 115545852
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxamide
CID 62315021
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide (CID 62314848) is 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide is Cc1cccc(CCNc2cc(C)ccc2C(N)=S)c1.
What is the InChIKey of 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is KZKOQADVEDRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-4-3-5-14(10-12)8-9-19-16-11-13(2)6-7-15(16)17(18)20/h3-7,10-11,19H,8-9H2,1-2H3,(H2,18,20).
What are the key properties of 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62314848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).