methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate

C16H11ClN4S — CID 169364495

IUPACmethyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(-c2ccc(Cl)cc2)cc1C#N)NC#N
InChIInChI=1S/C16H11ClN4S/c1-22-16(20-10-19)21-15-7-4-12(8-13(15)9-18)11-2-5-14(17)6-3-11/h2-8H,1H3,(H,20,21)
InChIKeyLCVHRQRFCGFZLH-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.30
Rot. Bonds2

About methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate (PubChem CID 169364495) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
PubChem CID169364495
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Namemethyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(-c2ccc(Cl)cc2)cc1C#N)NC#N
InChIInChI=1S/C16H11ClN4S/c1-22-16(20-10-19)21-15-7-4-12(8-13(15)9-18)11-2-5-14(17)6-3-11/h2-8H,1H3,(H,20,21)
InChIKeyLCVHRQRFCGFZLH-UHFFFAOYSA-N
XLogP4.30
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.30
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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Related Compounds

methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
CID 169362833
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate (CID 169364495) is methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(-c2ccc(Cl)cc2)cc1C#N)NC#N.
What is the InChIKey of methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate?
The InChIKey is LCVHRQRFCGFZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c1-22-16(20-10-19)21-15-7-4-12(8-13(15)9-18)11-2-5-14(17)6-3-11/h2-8H,1H3,(H,20,21).
What are the key properties of methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate has a molecular weight of 326.81 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).