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

C16H18N2S — CID 62971229

IUPAC4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccccc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2S/c1-18(12-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(17)19/h2-10H,11-12H2,1H3,(H2,17,19)
InChIKeyQPXJXJYJDRPBSB-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.00
Rot. Bonds5

About 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide

4-[methyl(2-phenylethyl)amino]benzenecarbothioamide (PubChem CID 62971229) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
PubChem CID62971229
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccccc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2S/c1-18(12-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(17)19/h2-10H,11-12H2,1H3,(H2,17,19)
InChIKeyQPXJXJYJDRPBSB-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.00
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-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-[methyl(2-phenylethyl)amino]benzaldehyde
CID 65487426
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
4-N-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 28894846
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 81278369
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide (CID 62971229) is 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide is CN(CCc1ccccc1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
The InChIKey is QPXJXJYJDRPBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-18(12-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(17)19/h2-10H,11-12H2,1H3,(H2,17,19).
What are the key properties of 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide?
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-phenylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62971229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).