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

C16H18N2S — CID 18639098

IUPACmethyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H18N2S/c1-13(14-9-5-3-6-10-14)17-16(19-2)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOKAYJJCEXGVVFH-ZDUSSCGKSA-N
MW270.40 g/mol
LogP4.58
Rot. Bonds3

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

methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 18639098) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID18639098
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Namemethyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCS/C(=N\[C@@H](C)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H18N2S/c1-13(14-9-5-3-6-10-14)17-16(19-2)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOKAYJJCEXGVVFH-ZDUSSCGKSA-N
XLogP4.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.58
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-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 14230954
methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639089
1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
CID 46379201
4-(1-phenylethylimino)pentan-2-one
CID 56976163
1,2,3-tris[(1S)-1-phenylethyl]guanidine
CID 101384426
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol
CID 101052436
N-(1-phenylethyl)benzenecarboximidoyl chloride
CID 14043800
methyl N'-[(3S,4S)-4-[[anilino(methylsulfanyl)methylidene]amino]-1,1-dioxothiolan-3-yl]-N-phenylcarbamimidothioate
CID 133269458
1-phenyl-2-(1-phenylpropyl)guanidine
CID 20811726
1-(diaminomethylidene)-2-[(1S)-1-phenylethyl]guanidine
CID 54410144

Frequently Asked Questions

What is the IUPAC name of methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 18639098) is methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate is CS/C(=N\[C@@H](C)c1ccccc1)Nc1ccccc1.
What is the InChIKey of methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is OKAYJJCEXGVVFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2S/c1-13(14-9-5-3-6-10-14)17-16(19-2)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate?
methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 270.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 18639098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).