3-methyl-2-(2-phenylethylamino)benzenecarbothioamide

C16H18N2S — CID 107107742

IUPAC3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-12-6-5-9-14(16(17)19)15(12)18-11-10-13-7-3-2-4-8-13/h2-9,18H,10-11H2,1H3,(H2,17,19)
InChIKeyKBUFZAKGIZJICU-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.28
Rot. Bonds5

About 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide

3-methyl-2-(2-phenylethylamino)benzenecarbothioamide (PubChem CID 107107742) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
PubChem CID107107742
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-12-6-5-9-14(16(17)19)15(12)18-11-10-13-7-3-2-4-8-13/h2-9,18H,10-11H2,1H3,(H2,17,19)
InChIKeyKBUFZAKGIZJICU-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.28
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

3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-(2-carbamothioyl-6-methylanilino)-N,N-diethylpropanamide
CID 107108556
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide (CID 107107742) is 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1NCCc1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide?
The InChIKey is KBUFZAKGIZJICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-6-5-9-14(16(17)19)15(12)18-11-10-13-7-3-2-4-8-13/h2-9,18H,10-11H2,1H3,(H2,17,19).
What are the key properties of 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide?
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylethylamino)benzenecarbothioamide is sourced from PubChem (CID 107107742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).