4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

C11H17N3OS2 — CID 114181659

IUPAC4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C11H17N3OS2/c1-7(2)3-9-5-13-10(17-9)12-4-8-6-16-11(15)14-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRCCOYFUXPYDQRE-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.04
Rot. Bonds4

About 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181659) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181659
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C11H17N3OS2/c1-7(2)3-9-5-13-10(17-9)12-4-8-6-16-11(15)14-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRCCOYFUXPYDQRE-UHFFFAOYSA-N
XLogP2.04
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 114181659) is 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)CC1CN=C(NCc2csc(=O)[nH]2)S1.
What is the InChIKey of 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RCCOYFUXPYDQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-7(2)3-9-5-13-10(17-9)12-4-8-6-16-11(15)14-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 271.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).