(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate

C17H17N3S — CID 8775403

IUPAC(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN#Cc1ccc(CS/C(N)=N/CCc2ccccc2)cc1
InChIInChI=1S/C17H17N3S/c18-12-15-6-8-16(9-7-15)13-21-17(19)20-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H2,19,20)
InChIKeyZIWIHKHPIKRUJR-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.35
Rot. Bonds5

About (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate

(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 8775403) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
PubChem CID8775403
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESN#Cc1ccc(CS/C(N)=N/CCc2ccccc2)cc1
InChIInChI=1S/C17H17N3S/c18-12-15-6-8-16(9-7-15)13-21-17(19)20-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H2,19,20)
InChIKeyZIWIHKHPIKRUJR-UHFFFAOYSA-N
XLogP3.35
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.35
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

benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775012
(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775433
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
4-(8-phenyloctyl)benzonitrile
CID 21257462
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
benzhydryl N'-(2-phenylethyl)carbamimidothioate
CID 8775421
benzyl N'-phenylcarbamimidothioate
CID 8774856
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate (CID 8775403) is (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate is N#Cc1ccc(CS/C(N)=N/CCc2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is ZIWIHKHPIKRUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-12-15-6-8-16(9-7-15)13-21-17(19)20-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2,(H2,19,20).
What are the key properties of (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 295.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 8775403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).