7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine

C17H22N4S2 — CID 89205069

IUPAC7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine
SMILESC=C1NC(C2=C(C)C=CC(C)N2)SN=C(C2=C(C)C=CCN2)S1
InChIInChI=1S/C17H22N4S2/c1-10-6-5-9-18-14(10)17-21-23-16(20-13(4)22-17)15-11(2)7-8-12(3)19-15/h5-8,12,16,18-20H,4,9H2,1-3H3
InChIKeyHADKLRGEADANEE-UHFFFAOYSA-N
MW346.53 g/mol
LogP3.42
Rot. Bonds2

About 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine

7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine (PubChem CID 89205069) has the molecular formula C17H22N4S2 and a molecular weight of 346.53 g/mol. Its IUPAC name is 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine.

Molecular Properties

Compound Name7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine
PubChem CID89205069
Molecular FormulaC17H22N4S2
Molecular Weight346.53 g/mol
Exact Mass346.13
IUPAC Name7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine
SMILESC=C1NC(C2=C(C)C=CC(C)N2)SN=C(C2=C(C)C=CCN2)S1
InChIInChI=1S/C17H22N4S2/c1-10-6-5-9-18-14(10)17-21-23-16(20-13(4)22-17)15-11(2)7-8-12(3)19-15/h5-8,12,16,18-20H,4,9H2,1-3H3
InChIKeyHADKLRGEADANEE-UHFFFAOYSA-N
XLogP3.42
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine?
The IUPAC name of 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine (CID 89205069) is 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine.
What is the SMILES notation for 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine?
The canonical SMILES for 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine is C=C1NC(C2=C(C)C=CC(C)N2)SN=C(C2=C(C)C=CCN2)S1.
What is the InChIKey of 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine?
The InChIKey is HADKLRGEADANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S2/c1-10-6-5-9-18-14(10)17-21-23-16(20-13(4)22-17)15-11(2)7-8-12(3)19-15/h5-8,12,16,18-20H,4,9H2,1-3H3.
What are the key properties of 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine?
7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine has a molecular weight of 346.53 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethyl-1,2-dihydropyridin-6-yl)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-methylidene-6,7-dihydro-1,4,2,6-dithiadiazepine is sourced from PubChem (CID 89205069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).