(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

C17H17N3S — CID 8775450

IUPAC(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCc1cc(C)cc(/N=C(\N)SCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17N3S/c1-12-7-13(2)9-16(8-12)20-17(19)21-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3,(H2,19,20)
InChIKeyOXAOWRGONHYIDF-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.05
Rot. Bonds3

About (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (PubChem CID 8775450) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
PubChem CID8775450
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCc1cc(C)cc(/N=C(\N)SCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17N3S/c1-12-7-13(2)9-16(8-12)20-17(19)21-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3,(H2,19,20)
InChIKeyOXAOWRGONHYIDF-UHFFFAOYSA-N
XLogP4.05
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.05
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

(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775012
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
benzyl N'-phenylcarbamimidothioate
CID 8774856
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775472
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
CID 8776569
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
N'-(4-cyanophenyl)-4-methylbenzenecarboximidamide
CID 12966223
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (CID 8775450) is (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is Cc1cc(C)cc(/N=C(\N)SCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The InChIKey is OXAOWRGONHYIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-7-13(2)9-16(8-12)20-17(19)21-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3,(H2,19,20).
What are the key properties of (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate has a molecular weight of 295.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8775450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).