methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate

C10H5Cl2FN4S — CID 169360695

IUPACmethyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)c(F)c1C#N)NC#N
InChIInChI=1S/C10H5Cl2FN4S/c1-18-10(16-4-15)17-9-5(3-14)8(13)6(11)2-7(9)12/h2H,1H3,(H,16,17)
InChIKeySPDMDGRRCBZQET-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.43
Rot. Bonds1

About methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate

methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate (PubChem CID 169360695) has the molecular formula C10H5Cl2FN4S and a molecular weight of 303.15 g/mol. Its IUPAC name is methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
PubChem CID169360695
Molecular FormulaC10H5Cl2FN4S
Molecular Weight303.15 g/mol
Exact Mass301.96
IUPAC Namemethyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)c(F)c1C#N)NC#N
InChIInChI=1S/C10H5Cl2FN4S/c1-18-10(16-4-15)17-9-5(3-14)8(13)6(11)2-7(9)12/h2H,1H3,(H,16,17)
InChIKeySPDMDGRRCBZQET-UHFFFAOYSA-N
XLogP3.43
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.43
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': 'halogenated_ring_1', '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-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
CID 169362479
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169361332
3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169363605

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate (CID 169360695) is methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate is CS/C(=N\c1c(Cl)cc(Cl)c(F)c1C#N)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate?
The InChIKey is SPDMDGRRCBZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FN4S/c1-18-10(16-4-15)17-9-5(3-14)8(13)6(11)2-7(9)12/h2H,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate?
methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate has a molecular weight of 303.15 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 169360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).