[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea

C18H13N5O2S — CID 169358901

IUPAC[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea
SMILESNC(=S)Nc1ccc2cc(-n3cnc(-c4ccccc4)n3)c(=O)oc2c1
InChIInChI=1S/C18H13N5O2S/c19-18(26)21-13-7-6-12-8-14(17(24)25-15(12)9-13)23-10-20-16(22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,21,26)
InChIKeyIZCDAIYMUUXVAK-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.70
Rot. Bonds3

About [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea

[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea (PubChem CID 169358901) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea.

Molecular Properties

Compound Name[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea
PubChem CID169358901
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea
SMILESNC(=S)Nc1ccc2cc(-n3cnc(-c4ccccc4)n3)c(=O)oc2c1
InChIInChI=1S/C18H13N5O2S/c19-18(26)21-13-7-6-12-8-14(17(24)25-15(12)9-13)23-10-20-16(22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,21,26)
InChIKeyIZCDAIYMUUXVAK-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-[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609499
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 168539808
2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609500
(4-pyrimidin-2-ylphenyl)thiourea
CID 169356507
N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide
CID 168652481
[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea
CID 72577517
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
[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
CID 169357876
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea?
The IUPAC name of [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea (CID 169358901) is [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea.
What is the SMILES notation for [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea?
The canonical SMILES for [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea is NC(=S)Nc1ccc2cc(-n3cnc(-c4ccccc4)n3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea?
The InChIKey is IZCDAIYMUUXVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c19-18(26)21-13-7-6-12-8-14(17(24)25-15(12)9-13)23-10-20-16(22-23)11-4-2-1-3-5-11/h1-10H,(H3,19,21,26).
What are the key properties of [2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea?
[2-oxo-3-(3-phenyl-1,2,4-triazol-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-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea is sourced from PubChem (CID 169358901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).