2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one

C8H13N3OS — CID 105452286

IUPAC2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESNCCn1[nH]c2c(c1=O)CCSC2
InChIInChI=1S/C8H13N3OS/c9-2-3-11-8(12)6-1-4-13-5-7(6)10-11/h10H,1-5,9H2
InChIKeyRVXOQQAPPLJRSL-UHFFFAOYSA-N
MW199.28 g/mol
LogP-0.08
Rot. Bonds2

About 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one

2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (PubChem CID 105452286) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
PubChem CID105452286
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESNCCn1[nH]c2c(c1=O)CCSC2
InChIInChI=1S/C8H13N3OS/c9-2-3-11-8(12)6-1-4-13-5-7(6)10-11/h10H,1-5,9H2
InChIKeyRVXOQQAPPLJRSL-UHFFFAOYSA-N
XLogP-0.08
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The IUPAC name of 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (CID 105452286) is 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is NCCn1[nH]c2c(c1=O)CCSC2.
What is the InChIKey of 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The InChIKey is RVXOQQAPPLJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c9-2-3-11-8(12)6-1-4-13-5-7(6)10-11/h10H,1-5,9H2.
What are the key properties of 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one has a molecular weight of 199.28 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is sourced from PubChem (CID 105452286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).