(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea

C6H10N6OS — CID 3078298

IUPAC(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea
SMILESNC(=S)Nn1nc2n(c1=O)CCCN2
InChIInChI=1S/C6H10N6OS/c7-4(14)9-12-6(13)11-3-1-2-8-5(11)10-12/h1-3H2,(H,8,10)(H3,7,9,14)
InChIKeyVJIJSJKISRXBMY-UHFFFAOYSA-N
MW214.25 g/mol
LogP-1.35
Rot. Bonds1

About (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea

(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea (PubChem CID 3078298) has the molecular formula C6H10N6OS and a molecular weight of 214.25 g/mol. Its IUPAC name is (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea
PubChem CID3078298
Molecular FormulaC6H10N6OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea
SMILESNC(=S)Nn1nc2n(c1=O)CCCN2
InChIInChI=1S/C6H10N6OS/c7-4(14)9-12-6(13)11-3-1-2-8-5(11)10-12/h1-3H2,(H,8,10)(H3,7,9,14)
InChIKeyVJIJSJKISRXBMY-UHFFFAOYSA-N
XLogP-1.35
TPSA89.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea?
The IUPAC name of (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea (CID 3078298) is (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea.
What is the SMILES notation for (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea?
The canonical SMILES for (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea is NC(=S)Nn1nc2n(c1=O)CCCN2.
What is the InChIKey of (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea?
The InChIKey is VJIJSJKISRXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6OS/c7-4(14)9-12-6(13)11-3-1-2-8-5(11)10-12/h1-3H2,(H,8,10)(H3,7,9,14).
What are the key properties of (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea?
(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea has a molecular weight of 214.25 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)thiourea is sourced from PubChem (CID 3078298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).