methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate

C16H15N3S — CID 169361473

IUPACmethyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2ccccc2C)cc1)NC#N
InChIInChI=1S/C16H15N3S/c1-12-5-3-4-6-15(12)13-7-9-14(10-8-13)19-16(20-2)18-11-17/h3-10H,1-2H3,(H,18,19)
InChIKeyGIEJPDIOGQUKHL-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.08
Rot. Bonds2

About methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate (PubChem CID 169361473) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
PubChem CID169361473
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Namemethyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-c2ccccc2C)cc1)NC#N
InChIInChI=1S/C16H15N3S/c1-12-5-3-4-6-15(12)13-7-9-14(10-8-13)19-16(20-2)18-11-17/h3-10H,1-2H3,(H,18,19)
InChIKeyGIEJPDIOGQUKHL-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate (CID 169361473) is methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(-c2ccccc2C)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate?
The InChIKey is GIEJPDIOGQUKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-5-3-4-6-15(12)13-7-9-14(10-8-13)19-16(20-2)18-11-17/h3-10H,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate has a molecular weight of 281.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).