3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide

C11H14N6OS — CID 66282105

IUPAC3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
SMILESNC(=S)CCN(c1cc2n[nH]c(=O)n2cn1)C1CC1
InChIInChI=1S/C11H14N6OS/c12-8(19)3-4-16(7-1-2-7)9-5-10-14-15-11(18)17(10)6-13-9/h5-7H,1-4H2,(H2,12,19)(H,15,18)
InChIKeyILMWAOVXGSDEJT-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.06
Rot. Bonds5

About 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide

3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide (PubChem CID 66282105) has the molecular formula C11H14N6OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
PubChem CID66282105
Molecular FormulaC11H14N6OS
Molecular Weight278.34 g/mol
Exact Mass278.09
IUPAC Name3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide
SMILESNC(=S)CCN(c1cc2n[nH]c(=O)n2cn1)C1CC1
InChIInChI=1S/C11H14N6OS/c12-8(19)3-4-16(7-1-2-7)9-5-10-14-15-11(18)17(10)6-13-9/h5-7H,1-4H2,(H2,12,19)(H,15,18)
InChIKeyILMWAOVXGSDEJT-UHFFFAOYSA-N
XLogP0.06
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.06
H-Bond Donors ≤ 52
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-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide (CID 66282105) is 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide is NC(=S)CCN(c1cc2n[nH]c(=O)n2cn1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
The InChIKey is ILMWAOVXGSDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS/c12-8(19)3-4-16(7-1-2-7)9-5-10-14-15-11(18)17(10)6-13-9/h5-7H,1-4H2,(H2,12,19)(H,15,18).
What are the key properties of 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide?
3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide has a molecular weight of 278.34 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanethioamide is sourced from PubChem (CID 66282105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).