4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one

C11H20N4OS — CID 170390638

IUPAC4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)C(C(N)CN)SCC2
InChIInChI=1S/C11H20N4OS/c1-6(2)15-11(16)9-8(14-15)3-4-17-10(9)7(13)5-12/h6-7,10,14H,3-5,12-13H2,1-2H3
InChIKeyYSGCZDVMVFNSKL-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.37
Rot. Bonds3

About 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one

4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one (PubChem CID 170390638) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
PubChem CID170390638
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)C(C(N)CN)SCC2
InChIInChI=1S/C11H20N4OS/c1-6(2)15-11(16)9-8(14-15)3-4-17-10(9)7(13)5-12/h6-7,10,14H,3-5,12-13H2,1-2H3
InChIKeyYSGCZDVMVFNSKL-UHFFFAOYSA-N
XLogP0.37
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The IUPAC name of 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one (CID 170390638) is 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one is CC(C)n1[nH]c2c(c1=O)C(C(N)CN)SCC2.
What is the InChIKey of 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The InChIKey is YSGCZDVMVFNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-6(2)15-11(16)9-8(14-15)3-4-17-10(9)7(13)5-12/h6-7,10,14H,3-5,12-13H2,1-2H3.
What are the key properties of 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one has a molecular weight of 256.37 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-diaminoethyl)-2-propan-2-yl-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 170390638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).