[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea

C18H13N5O2S — CID 169356182

IUPAC[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
SMILESNC(=S)Nc1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1
InChIInChI=1S/C18H13N5O2S/c19-18(26)20-13-7-6-12-8-15(17(24)25-16(12)9-13)23-10-14(21-22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,20,26)
InChIKeyRCHOXCJHSMQBEJ-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.70
Rot. Bonds3

About [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea

[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea (PubChem CID 169356182) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea.

Molecular Properties

Compound Name[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
PubChem CID169356182
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
SMILESNC(=S)Nc1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1
InChIInChI=1S/C18H13N5O2S/c19-18(26)20-13-7-6-12-8-15(17(24)25-16(12)9-13)23-10-14(21-22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,20,26)
InChIKeyRCHOXCJHSMQBEJ-UHFFFAOYSA-N
XLogP2.70
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea
CID 169358901
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
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
ethyl 7-methoxy-2-oxo-6-(4-phenyltriazol-1-yl)chromene-3-carboxylate
CID 168897788
7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
CID 122225566
7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
CID 11509057
2-[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609499
2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609500
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
CID 58971807
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide
CID 168652481
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea?
The IUPAC name of [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea (CID 169356182) is [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea.
What is the SMILES notation for [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea?
The canonical SMILES for [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea is NC(=S)Nc1ccc2cc(-n3cc(-c4ccccc4)nn3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea?
The InChIKey is RCHOXCJHSMQBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c19-18(26)20-13-7-6-12-8-15(17(24)25-16(12)9-13)23-10-14(21-22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,20,26).
What are the key properties of [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea?
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea has a molecular weight of 363.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea is sourced from PubChem (CID 169356182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).