methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate

C17H20N2S — CID 14230954

IUPACmethyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C)cc1
InChIInChI=1S/C17H20N2S/c1-13-9-11-16(12-10-13)19-17(20-3)18-14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyNZQKKTRSETZCLR-AWEZNQCLSA-N
MW284.43 g/mol
LogP4.89
Rot. Bonds3

About methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate

methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 14230954) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID14230954
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Namemethyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C)cc1
InChIInChI=1S/C17H20N2S/c1-13-9-11-16(12-10-13)19-17(20-3)18-14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyNZQKKTRSETZCLR-AWEZNQCLSA-N
XLogP4.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639098
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine
CID 58667257
N-[1-(4-methylphenyl)ethyl]-1-phenylethanimine
CID 22603744
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
4-methyl-N-[(2E,4Z)-6-phenylhepta-2,4-dien-3-yl]aniline
CID 145025138
1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
CID 46379201
methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide
CID 21312354
1-(4-methylphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803955
4-(1-phenylethylimino)pentan-2-one
CID 56976163
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
1,2,3-tris[(1S)-1-phenylethyl]guanidine
CID 101384426
2-[2-(1,1-diphenylpropan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 55589263

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 14230954) is methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate is CS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C)cc1.
What is the InChIKey of methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is NZQKKTRSETZCLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2S/c1-13-9-11-16(12-10-13)19-17(20-3)18-14(2)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 284.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 14230954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).