[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine

C16H20N2S3 — CID 103346725

IUPAC[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine
SMILESCC1SCC(c2nc(-c3ccccc3)c(CN)s2)SC1C
InChIInChI=1S/C16H20N2S3/c1-10-11(2)20-14(9-19-10)16-18-15(13(8-17)21-16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,17H2,1-2H3
InChIKeyYRMHCXIJQAOYRR-UHFFFAOYSA-N
MW336.55 g/mol
LogP4.57
Rot. Bonds3

About [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine

[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine (PubChem CID 103346725) has the molecular formula C16H20N2S3 and a molecular weight of 336.55 g/mol. Its IUPAC name is [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine
PubChem CID103346725
Molecular FormulaC16H20N2S3
Molecular Weight336.55 g/mol
Exact Mass336.08
IUPAC Name[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine
SMILESCC1SCC(c2nc(-c3ccccc3)c(CN)s2)SC1C
InChIInChI=1S/C16H20N2S3/c1-10-11(2)20-14(9-19-10)16-18-15(13(8-17)21-16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,17H2,1-2H3
InChIKeyYRMHCXIJQAOYRR-UHFFFAOYSA-N
XLogP4.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine (CID 103346725) is [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine is CC1SCC(c2nc(-c3ccccc3)c(CN)s2)SC1C.
What is the InChIKey of [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine?
The InChIKey is YRMHCXIJQAOYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S3/c1-10-11(2)20-14(9-19-10)16-18-15(13(8-17)21-16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,17H2,1-2H3.
What are the key properties of [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine?
[2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine has a molecular weight of 336.55 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dimethyl-1,4-dithian-2-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 103346725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).