methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate

C12H10ClN5S — CID 169362724

IUPACmethyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(-n2cc(Cl)cn2)cc1)NC#N
InChIInChI=1S/C12H10ClN5S/c1-19-12(15-8-14)17-10-2-4-11(5-3-10)18-7-9(13)6-16-18/h2-7H,1H3,(H,15,17)
InChIKeyDTUSUVKJKNSLIQ-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.95
Rot. Bonds2

About methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169362724) has the molecular formula C12H10ClN5S and a molecular weight of 291.77 g/mol. Its IUPAC name is methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169362724
Molecular FormulaC12H10ClN5S
Molecular Weight291.77 g/mol
Exact Mass291.03
IUPAC Namemethyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(-n2cc(Cl)cn2)cc1)NC#N
InChIInChI=1S/C12H10ClN5S/c1-19-12(15-8-14)17-10-2-4-11(5-3-10)18-7-9(13)6-16-18/h2-7H,1H3,(H,15,17)
InChIKeyDTUSUVKJKNSLIQ-UHFFFAOYSA-N
XLogP2.95
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.95
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'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
CID 169364799
methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
CID 169362699
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)carbamimidothioate
CID 169363017
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate (CID 169362724) is methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(-n2cc(Cl)cn2)cc1)NC#N.
What is the InChIKey of methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is DTUSUVKJKNSLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5S/c1-19-12(15-8-14)17-10-2-4-11(5-3-10)18-7-9(13)6-16-18/h2-7H,1H3,(H,15,17).
What are the key properties of methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 291.77 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).