4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine

C12H18N2S2 — CID 136985103

IUPAC4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine
SMILESCc1cscc1C/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C12H18N2S2/c1-9-7-15-8-10(9)6-13-11-14-12(2,3)4-5-16-11/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyORVPVPYECBXYNB-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.42
Rot. Bonds2

About 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine

4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 136985103) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID136985103
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine
SMILESCc1cscc1C/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C12H18N2S2/c1-9-7-15-8-10(9)6-13-11-14-12(2,3)4-5-16-11/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKeyORVPVPYECBXYNB-UHFFFAOYSA-N
XLogP3.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine (CID 136985103) is 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine is Cc1cscc1C/N=C1/NC(C)(C)CCS1.
What is the InChIKey of 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine?
The InChIKey is ORVPVPYECBXYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-9-7-15-8-10(9)6-13-11-14-12(2,3)4-5-16-11/h7-8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine?
4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 254.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136985103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).