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

C11H18N2OS2 — CID 106379847

IUPAC4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)CCSCC1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H18N2OS2/c1-11(2)3-4-15-7-9(11)12-5-8-6-16-10(14)13-8/h6,9,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyZGVMFARFKKSVOA-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.06
Rot. Bonds3

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

4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379847) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379847
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1(C)CCSCC1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H18N2OS2/c1-11(2)3-4-15-7-9(11)12-5-8-6-16-10(14)13-8/h6,9,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyZGVMFARFKKSVOA-UHFFFAOYSA-N
XLogP2.06
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379847) is 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one is CC1(C)CCSCC1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ZGVMFARFKKSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c1-11(2)3-4-15-7-9(11)12-5-8-6-16-10(14)13-8/h6,9,12H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 258.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,4-dimethylthian-3-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).