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

C12H19N3OS2 — CID 106382541

IUPAC4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)CC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C12H19N3OS2/c1-12(2,3)4-9-6-14-10(18-9)13-5-8-7-17-11(16)15-8/h7,9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyOMGMXOBPAIQDAV-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.43
Rot. Bonds3

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

4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382541) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382541
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)CC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C12H19N3OS2/c1-12(2,3)4-9-6-14-10(18-9)13-5-8-7-17-11(16)15-8/h7,9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyOMGMXOBPAIQDAV-UHFFFAOYSA-N
XLogP2.43
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106382541) is 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)(C)CC1CN=C(NCc2csc(=O)[nH]2)S1.
What is the InChIKey of 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OMGMXOBPAIQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-12(2,3)4-9-6-14-10(18-9)13-5-8-7-17-11(16)15-8/h7,9H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 285.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).