methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate

C15H12ClN3S2 — CID 90303078

IUPACmethyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2ccccc2)c(Cl)c1)NC#N
InChIInChI=1S/C15H12ClN3S2/c1-20-15(18-10-17)19-11-7-8-14(13(16)9-11)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)
InChIKeyDISAEFKYLXKJCZ-UHFFFAOYSA-N
MW333.87 g/mol
LogP4.91
Rot. Bonds3

About methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate

methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate (PubChem CID 90303078) has the molecular formula C15H12ClN3S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate
PubChem CID90303078
Molecular FormulaC15H12ClN3S2
Molecular Weight333.87 g/mol
Exact Mass333.02
IUPAC Namemethyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Sc2ccccc2)c(Cl)c1)NC#N
InChIInChI=1S/C15H12ClN3S2/c1-20-15(18-10-17)19-11-7-8-14(13(16)9-11)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)
InChIKeyDISAEFKYLXKJCZ-UHFFFAOYSA-N
XLogP4.91
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate (CID 90303078) is methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Sc2ccccc2)c(Cl)c1)NC#N.
What is the InChIKey of methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is DISAEFKYLXKJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S2/c1-20-15(18-10-17)19-11-7-8-14(13(16)9-11)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19).
What are the key properties of methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 333.87 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-chloro-4-phenylsulfanylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 90303078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).