methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate

C12H9Cl2N5S — CID 169364799

IUPACmethyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2cnc(Cl)c2Cl)cc1)NC#N
InChIInChI=1S/C12H9Cl2N5S/c1-20-12(16-6-15)18-8-2-4-9(5-3-8)19-7-17-10(13)11(19)14/h2-5,7H,1H3,(H,16,18)
InChIKeyRBSCDOLCKVTKIA-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.60
Rot. Bonds2

About methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate (PubChem CID 169364799) has the molecular formula C12H9Cl2N5S and a molecular weight of 326.21 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
PubChem CID169364799
Molecular FormulaC12H9Cl2N5S
Molecular Weight326.21 g/mol
Exact Mass325.00
IUPAC Namemethyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2cnc(Cl)c2Cl)cc1)NC#N
InChIInChI=1S/C12H9Cl2N5S/c1-20-12(16-6-15)18-8-2-4-9(5-3-8)19-7-17-10(13)11(19)14/h2-5,7H,1H3,(H,16,18)
InChIKeyRBSCDOLCKVTKIA-UHFFFAOYSA-N
XLogP3.60
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.60
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'}

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Related Compounds

methyl N'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
CID 169362724
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
2-chloro-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]ethanimidamide
CID 169369764
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate
CID 169362003
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate (CID 169364799) is methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(-n2cnc(Cl)c2Cl)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate?
The InChIKey is RBSCDOLCKVTKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5S/c1-20-12(16-6-15)18-8-2-4-9(5-3-8)19-7-17-10(13)11(19)14/h2-5,7H,1H3,(H,16,18).
What are the key properties of methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate has a molecular weight of 326.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).