3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine

C13H23N3OS — CID 54981682

IUPAC3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine
SMILESCc1nn(C(C)C)c(C)c1NC1CCS(=O)CC1
InChIInChI=1S/C13H23N3OS/c1-9(2)16-11(4)13(10(3)15-16)14-12-5-7-18(17)8-6-12/h9,12,14H,5-8H2,1-4H3
InChIKeySIMLXAKZCLOQMU-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.40
Rot. Bonds3

About 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine

3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine (PubChem CID 54981682) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine
PubChem CID54981682
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine
SMILESCc1nn(C(C)C)c(C)c1NC1CCS(=O)CC1
InChIInChI=1S/C13H23N3OS/c1-9(2)16-11(4)13(10(3)15-16)14-12-5-7-18(17)8-6-12/h9,12,14H,5-8H2,1-4H3
InChIKeySIMLXAKZCLOQMU-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine (CID 54981682) is 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine is Cc1nn(C(C)C)c(C)c1NC1CCS(=O)CC1.
What is the InChIKey of 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine?
The InChIKey is SIMLXAKZCLOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)16-11(4)13(10(3)15-16)14-12-5-7-18(17)8-6-12/h9,12,14H,5-8H2,1-4H3.
What are the key properties of 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine?
3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine has a molecular weight of 269.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(1-oxothian-4-yl)-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 54981682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).