methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate

C10H9N5S — CID 169360243

IUPACmethyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2cn[nH]c2c1)NC#N
InChIInChI=1S/C10H9N5S/c1-16-10(12-6-11)14-8-3-2-7-5-13-15-9(7)4-8/h2-5H,1H3,(H,12,14)(H,13,15)
InChIKeyAKPXGRZUUDVHSB-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.98
Rot. Bonds1

About methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate

methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate (PubChem CID 169360243) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
PubChem CID169360243
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Namemethyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2cn[nH]c2c1)NC#N
InChIInChI=1S/C10H9N5S/c1-16-10(12-6-11)14-8-3-2-7-5-13-15-9(7)4-8/h2-5H,1H3,(H,12,14)(H,13,15)
InChIKeyAKPXGRZUUDVHSB-UHFFFAOYSA-N
XLogP1.98
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate
CID 169362266
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]carbamimidothioate
CID 169360949
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
CID 169361093
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate (CID 169360243) is methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate is CS/C(=N\c1ccc2cn[nH]c2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate?
The InChIKey is AKPXGRZUUDVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-16-10(12-6-11)14-8-3-2-7-5-13-15-9(7)4-8/h2-5H,1H3,(H,12,14)(H,13,15).
What are the key properties of methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate?
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate has a molecular weight of 231.28 g/mol, XLogP of 1.98, 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'-(1H-indazol-6-yl)carbamimidothioate is sourced from PubChem (CID 169360243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).