2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide

C17H20N2S — CID 107928507

IUPAC2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
SMILESCCN(Cc1ccccc1)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C17H20N2S/c1-3-19(12-14-7-5-4-6-8-14)16-10-9-13(2)11-15(16)17(18)20/h4-11H,3,12H2,1-2H3,(H2,18,20)
InChIKeyFPGWPBPUMPYMPC-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.66
Rot. Bonds5

About 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide

2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107928507) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
PubChem CID107928507
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
SMILESCCN(Cc1ccccc1)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C17H20N2S/c1-3-19(12-14-7-5-4-6-8-14)16-10-9-13(2)11-15(16)17(18)20/h4-11H,3,12H2,1-2H3,(H2,18,20)
InChIKeyFPGWPBPUMPYMPC-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
CID 107928650
2-[benzyl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939093
5-amino-2-[benzyl(ethyl)amino]benzamide
CID 61307466
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-[ethyl(pyridin-4-ylmethyl)amino]-5-methylbenzoic acid
CID 62515879
2-[ethyl(furan-2-ylmethyl)amino]-4-methylbenzenecarbothioamide
CID 62302429
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide (CID 107928507) is 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide is CCN(Cc1ccccc1)c1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is FPGWPBPUMPYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-19(12-14-7-5-4-6-8-14)16-10-9-13(2)11-15(16)17(18)20/h4-11H,3,12H2,1-2H3,(H2,18,20).
What are the key properties of 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide?
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).