methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate

C18H16N4S2 — CID 129016065

IUPACmethyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(Sc2ccc(C#N)cc2)c(C)c1)NC#N
InChIInChI=1S/C18H16N4S2/c1-12-8-15(22-18(23-3)21-11-20)9-13(2)17(12)24-16-6-4-14(10-19)5-7-16/h4-9H,1-3H3,(H,21,22)
InChIKeyHACQIIWCBJIALX-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.75
Rot. Bonds3

About methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate

methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate (PubChem CID 129016065) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
PubChem CID129016065
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Namemethyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)c(Sc2ccc(C#N)cc2)c(C)c1)NC#N
InChIInChI=1S/C18H16N4S2/c1-12-8-15(22-18(23-3)21-11-20)9-13(2)17(12)24-16-6-4-14(10-19)5-7-16/h4-9H,1-3H3,(H,21,22)
InChIKeyHACQIIWCBJIALX-UHFFFAOYSA-N
XLogP4.75
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile
CID 129016297
methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
CID 123638316
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate (CID 129016065) is methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate is CS/C(=N\c1cc(C)c(Sc2ccc(C#N)cc2)c(C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate?
The InChIKey is HACQIIWCBJIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c1-12-8-15(22-18(23-3)21-11-20)9-13(2)17(12)24-16-6-4-14(10-19)5-7-16/h4-9H,1-3H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate has a molecular weight of 352.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate is sourced from PubChem (CID 129016065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).