6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one

C15H17N3O2S2 — CID 167997519

IUPAC6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one
SMILESCOc1ccc(-c2nc(C)c(C3CC(=O)NC(S)N3)s2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-8-13(11-7-12(19)18-15(21)17-11)22-14(16-8)9-3-5-10(20-2)6-4-9/h3-6,11,15,17,21H,7H2,1-2H3,(H,18,19)
InChIKeyITLDUVMQJIFBDK-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.49
Rot. Bonds3

About 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one

6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one (PubChem CID 167997519) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one
PubChem CID167997519
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one
SMILESCOc1ccc(-c2nc(C)c(C3CC(=O)NC(S)N3)s2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-8-13(11-7-12(19)18-15(21)17-11)22-14(16-8)9-3-5-10(20-2)6-4-9/h3-6,11,15,17,21H,7H2,1-2H3,(H,18,19)
InChIKeyITLDUVMQJIFBDK-UHFFFAOYSA-N
XLogP2.49
TPSA63.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one?
The IUPAC name of 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one (CID 167997519) is 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one is COc1ccc(-c2nc(C)c(C3CC(=O)NC(S)N3)s2)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one?
The InChIKey is ITLDUVMQJIFBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-8-13(11-7-12(19)18-15(21)17-11)22-14(16-8)9-3-5-10(20-2)6-4-9/h3-6,11,15,17,21H,7H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one?
6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one has a molecular weight of 335.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-sulfanyl-1,3-diazinan-4-one is sourced from PubChem (CID 167997519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).