methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate

C18H19N3S — CID 18639089

IUPACmethyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C18H19N3S/c1-13-11-17(10-9-16(13)12-19)21-18(22-3)20-14(2)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyNCCAVCCCOANDFB-AWEZNQCLSA-N
MW309.44 g/mol
LogP4.76
Rot. Bonds3

About methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate

methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 18639089) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID18639089
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Namemethyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C18H19N3S/c1-13-11-17(10-9-16(13)12-19)21-18(22-3)20-14(2)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyNCCAVCCCOANDFB-AWEZNQCLSA-N
XLogP4.76
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 14230954
methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639098
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate
CID 10620889
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 18639089) is methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate is CS/C(=N\[C@@H](C)c1ccccc1)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is NCCAVCCCOANDFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3S/c1-13-11-17(10-9-16(13)12-19)21-18(22-3)20-14(2)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate?
methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 309.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 18639089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).