methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate

C15H11Cl2N3S2 — CID 86730814

IUPACmethyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(Sc2ccccc2)c(Cl)c1)NC#N
InChIInChI=1S/C15H11Cl2N3S2/c1-21-15(19-9-18)20-10-7-12(16)14(13(17)8-10)22-11-5-3-2-4-6-11/h2-8H,1H3,(H,19,20)
InChIKeyLTMFOCKMGMWNPG-UHFFFAOYSA-N
MW368.31 g/mol
LogP5.57
Rot. Bonds3

About methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate

methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate (PubChem CID 86730814) has the molecular formula C15H11Cl2N3S2 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate
PubChem CID86730814
Molecular FormulaC15H11Cl2N3S2
Molecular Weight368.31 g/mol
Exact Mass366.98
IUPAC Namemethyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)c(Sc2ccccc2)c(Cl)c1)NC#N
InChIInChI=1S/C15H11Cl2N3S2/c1-21-15(19-9-18)20-10-7-12(16)14(13(17)8-10)22-11-5-3-2-4-6-11/h2-8H,1H3,(H,19,20)
InChIKeyLTMFOCKMGMWNPG-UHFFFAOYSA-N
XLogP5.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.31
LogP ≤ 55.57
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-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate (CID 86730814) is methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate is CS/C(=N\c1cc(Cl)c(Sc2ccccc2)c(Cl)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate?
The InChIKey is LTMFOCKMGMWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S2/c1-21-15(19-9-18)20-10-7-12(16)14(13(17)8-10)22-11-5-3-2-4-6-11/h2-8H,1H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate has a molecular weight of 368.31 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3,5-dichloro-4-phenylsulfanylphenyl)carbamimidothioate is sourced from PubChem (CID 86730814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).