methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate

C9H6Cl2IN3S — CID 169360270

IUPACmethyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)cc1I)NC#N
InChIInChI=1S/C9H6Cl2IN3S/c1-16-9(14-4-13)15-8-6(11)2-5(10)3-7(8)12/h2-3H,1H3,(H,14,15)
InChIKeyQUVLYCSHFPSBML-UHFFFAOYSA-N
MW386.05 g/mol
LogP4.02
Rot. Bonds1

About methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate

methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate (PubChem CID 169360270) has the molecular formula C9H6Cl2IN3S and a molecular weight of 386.05 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
PubChem CID169360270
Molecular FormulaC9H6Cl2IN3S
Molecular Weight386.05 g/mol
Exact Mass384.87
IUPAC Namemethyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)cc1I)NC#N
InChIInChI=1S/C9H6Cl2IN3S/c1-16-9(14-4-13)15-8-6(11)2-5(10)3-7(8)12/h2-3H,1H3,(H,14,15)
InChIKeyQUVLYCSHFPSBML-UHFFFAOYSA-N
XLogP4.02
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.05
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
CID 169360695
methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
CID 169362479
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169363605
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate (CID 169360270) is methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate is CS/C(=N\c1c(Cl)cc(Cl)cc1I)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate?
The InChIKey is QUVLYCSHFPSBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2IN3S/c1-16-9(14-4-13)15-8-6(11)2-5(10)3-7(8)12/h2-3H,1H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate?
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate has a molecular weight of 386.05 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate is sourced from PubChem (CID 169360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).