methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate

C20H14N6O2S — CID 169360501

IUPACmethyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1)NC#N
InChIInChI=1S/C20H14N6O2S/c1-29-20(22-12-21)23-15-8-7-14-9-17(19(27)28-18(14)10-15)26-11-16(24-25-26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)
InChIKeyGIBPUYJFOKNMGM-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.46
Rot. Bonds3

About methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate

methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate (PubChem CID 169360501) has the molecular formula C20H14N6O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
PubChem CID169360501
Molecular FormulaC20H14N6O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Namemethyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1)NC#N
InChIInChI=1S/C20H14N6O2S/c1-29-20(22-12-21)23-15-8-7-14-9-17(19(27)28-18(14)10-15)26-11-16(24-25-26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)
InChIKeyGIBPUYJFOKNMGM-UHFFFAOYSA-N
XLogP3.46
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
CID 168897788
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
CID 169373991
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
CID 11509057
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
CID 122225566
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361979
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate (CID 169360501) is methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate is CS/C(=N\c1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate?
The InChIKey is GIBPUYJFOKNMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O2S/c1-29-20(22-12-21)23-15-8-7-14-9-17(19(27)28-18(14)10-15)26-11-16(24-25-26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate?
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate has a molecular weight of 402.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate is sourced from PubChem (CID 169360501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).