1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea

C13H10N6O2S2 — CID 23767829

IUPAC1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H10N6O2S2/c20-10-9(18-19-12(22)16-10)7-3-1-2-4-8(7)15-11(21)17-13-14-5-6-23-13/h1-6H,(H2,14,15,17,21)(H2,16,19,20,22)
InChIKeyBUEXSTCDBDNRMO-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.59
Rot. Bonds3

About 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 23767829) has the molecular formula C13H10N6O2S2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID23767829
Molecular FormulaC13H10N6O2S2
Molecular Weight346.40 g/mol
Exact Mass346.03
IUPAC Name1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H10N6O2S2/c20-10-9(18-19-12(22)16-10)7-3-1-2-4-8(7)15-11(21)17-13-14-5-6-23-13/h1-6H,(H2,14,15,17,21)(H2,16,19,20,22)
InChIKeyBUEXSTCDBDNRMO-UHFFFAOYSA-N
XLogP2.59
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-thiazol-2-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447865
1-(2-phenylsulfanylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732727
2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339150
2-fluoro-6-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187315
1-[2,6-dimethyl-5-(1,3-thiazol-2-ylcarbamoylamino)-3-pyridinyl]-3-(1,3-thiazol-2-yl)urea
CID 2401380
1-(7-hydroxynaphthalen-1-yl)-3-(1,3-thiazol-2-yl)urea
CID 5330590
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
1-[2-(2,4-difluorophenyl)sulfanylphenyl]-3-(1,3-thiazol-2-yl)urea
CID 59732885
1-[2-(4-cyanophenoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59732941
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(1,3-thiazol-2-yl)acetamide
CID 6521850
2-[(2-methoxybenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361063
2-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 63107522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea (CID 23767829) is 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is BUEXSTCDBDNRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2S2/c20-10-9(18-19-12(22)16-10)7-3-1-2-4-8(7)15-11(21)17-13-14-5-6-23-13/h1-6H,(H2,14,15,17,21)(H2,16,19,20,22).
What are the key properties of 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 346.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 23767829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).