3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one

C9H16N2OS — CID 77342521

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one
SMILESCC(=O)C(NC1=NCCS1)C(C)C
InChIInChI=1S/C9H16N2OS/c1-6(2)8(7(3)12)11-9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,10,11)
InChIKeyYYVPIUHQPBSEJZ-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.29
Rot. Bonds3

About 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one

3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one (PubChem CID 77342521) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one
PubChem CID77342521
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one
SMILESCC(=O)C(NC1=NCCS1)C(C)C
InChIInChI=1S/C9H16N2OS/c1-6(2)8(7(3)12)11-9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,10,11)
InChIKeyYYVPIUHQPBSEJZ-UHFFFAOYSA-N
XLogP1.29
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one (CID 77342521) is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one is CC(=O)C(NC1=NCCS1)C(C)C.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one?
The InChIKey is YYVPIUHQPBSEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-6(2)8(7(3)12)11-9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one?
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one has a molecular weight of 200.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentan-2-one is sourced from PubChem (CID 77342521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).