methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate

C9H5Cl2N5OS — CID 169362479

IUPACmethyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)c2nonc12)NC#N
InChIInChI=1S/C9H5Cl2N5OS/c1-18-9(13-3-12)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2H,1H3,(H,13,14)
InChIKeyNVNJKLQKEYGERF-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.95
Rot. Bonds1

About methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate

methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate (PubChem CID 169362479) has the molecular formula C9H5Cl2N5OS and a molecular weight of 302.15 g/mol. Its IUPAC name is methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
PubChem CID169362479
Molecular FormulaC9H5Cl2N5OS
Molecular Weight302.15 g/mol
Exact Mass300.96
IUPAC Namemethyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(Cl)c2nonc12)NC#N
InChIInChI=1S/C9H5Cl2N5OS/c1-18-9(13-3-12)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2H,1H3,(H,13,14)
InChIKeyNVNJKLQKEYGERF-UHFFFAOYSA-N
XLogP2.95
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(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'}

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Related Compounds

methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
CID 169360695
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
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'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
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
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate (CID 169362479) is methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate is CS/C(=N\c1c(Cl)cc(Cl)c2nonc12)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate?
The InChIKey is NVNJKLQKEYGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N5OS/c1-18-9(13-3-12)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2H,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate?
methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate has a molecular weight of 302.15 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate is sourced from PubChem (CID 169362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).