4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one

C9H16N2OS — CID 63310526

IUPAC4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one
SMILESCNCCCn1c(C)c(C)sc1=O
InChIInChI=1S/C9H16N2OS/c1-7-8(2)13-9(12)11(7)6-4-5-10-3/h10H,4-6H2,1-3H3
InChIKeyKYSMWIZBMVUTSP-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.14
Rot. Bonds4

About 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one

4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one (PubChem CID 63310526) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one
PubChem CID63310526
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one
SMILESCNCCCn1c(C)c(C)sc1=O
InChIInChI=1S/C9H16N2OS/c1-7-8(2)13-9(12)11(7)6-4-5-10-3/h10H,4-6H2,1-3H3
InChIKeyKYSMWIZBMVUTSP-UHFFFAOYSA-N
XLogP1.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one (CID 63310526) is 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one is CNCCCn1c(C)c(C)sc1=O.
What is the InChIKey of 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one?
The InChIKey is KYSMWIZBMVUTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7-8(2)13-9(12)11(7)6-4-5-10-3/h10H,4-6H2,1-3H3.
What are the key properties of 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one?
4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one has a molecular weight of 200.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[3-(methylamino)propyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63310526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).