3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide

C17H20N2S — CID 107108366

IUPAC3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)CCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-13-7-6-10-15(17(18)20)16(13)19(2)12-11-14-8-4-3-5-9-14/h3-10H,11-12H2,1-2H3,(H2,18,20)
InChIKeyUGOMRKXPLUSMHW-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.31
Rot. Bonds5

About 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide

3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide (PubChem CID 107108366) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
PubChem CID107108366
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)CCc1ccccc1
InChIInChI=1S/C17H20N2S/c1-13-7-6-10-15(17(18)20)16(13)19(2)12-11-14-8-4-3-5-9-14/h3-10H,11-12H2,1-2H3,(H2,18,20)
InChIKeyUGOMRKXPLUSMHW-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.31
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

3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
(Z)-N-methyl-1-(2-methylphenyl)-N-(2-phenylethyl)prop-1-en-1-amine
CID 146409409
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
CID 107108664
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
CID 107112199
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide (CID 107108366) is 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide is Cc1cccc(C(N)=S)c1N(C)CCc1ccccc1.
What is the InChIKey of 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The InChIKey is UGOMRKXPLUSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-13-7-6-10-15(17(18)20)16(13)19(2)12-11-14-8-4-3-5-9-14/h3-10H,11-12H2,1-2H3,(H2,18,20).
What are the key properties of 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107108366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).