methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate

C16H15N3S — CID 19855134

IUPACmethyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)cc1)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3S/c1-12-3-7-14(8-4-12)18-16(20-2)19-15-9-5-13(11-17)6-10-15/h3-10H,1-2H3,(H,18,19)
InChIKeyLSMWFCZHYQTLBV-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.33
Rot. Bonds2

About methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate

methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate (PubChem CID 19855134) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
PubChem CID19855134
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Namemethyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)cc1)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3S/c1-12-3-7-14(8-4-12)18-16(20-2)19-15-9-5-13(11-17)6-10-15/h3-10H,1-2H3,(H,18,19)
InChIKeyLSMWFCZHYQTLBV-UHFFFAOYSA-N
XLogP4.33
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.33
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

N'-(4-cyanophenyl)-4-methylbenzenecarboximidamide
CID 12966223
methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
CID 19855123
methyl N-cyano-N'-[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamimidothioate
CID 169362380
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
Selenourea, N,N'-bis(4-methylphenyl)-
CID 6329260
methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
N-(4-cyanophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705396
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
N-(4-cyanophenyl)-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108519420

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate (CID 19855134) is methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate is CS/C(=N\c1ccc(C)cc1)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate?
The InChIKey is LSMWFCZHYQTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-3-7-14(8-4-12)18-16(20-2)19-15-9-5-13(11-17)6-10-15/h3-10H,1-2H3,(H,18,19).
What are the key properties of methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate?
methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate has a molecular weight of 281.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 19855134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).