methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate

C9H7Cl2N3OS — CID 169360390

IUPACmethyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)cc(Cl)c1O)NC#N
InChIInChI=1S/C9H7Cl2N3OS/c1-16-9(13-4-12)14-7-3-5(10)2-6(11)8(7)15/h2-3,15H,1H3,(H,13,14)
InChIKeyMNNQFGSCYGOUAR-UHFFFAOYSA-N
MW276.15 g/mol
LogP3.12
Rot. Bonds1

About methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate

methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate (PubChem CID 169360390) has the molecular formula C9H7Cl2N3OS and a molecular weight of 276.15 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
PubChem CID169360390
Molecular FormulaC9H7Cl2N3OS
Molecular Weight276.15 g/mol
Exact Mass274.97
IUPAC Namemethyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Cl)cc(Cl)c1O)NC#N
InChIInChI=1S/C9H7Cl2N3OS/c1-16-9(13-4-12)14-7-3-5(10)2-6(11)8(7)15/h2-3,15H,1H3,(H,13,14)
InChIKeyMNNQFGSCYGOUAR-UHFFFAOYSA-N
XLogP3.12
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
CID 169361257
methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
CID 169362479
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate (CID 169360390) is methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate is CS/C(=N\c1cc(Cl)cc(Cl)c1O)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate?
The InChIKey is MNNQFGSCYGOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3OS/c1-16-9(13-4-12)14-7-3-5(10)2-6(11)8(7)15/h2-3,15H,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate has a molecular weight of 276.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate is sourced from PubChem (CID 169360390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).