3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene

C15H22N4S2 — CID 155166509

IUPAC3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
SMILESCC1(C)CN=C(SCC2=CSC3=NC4CCCC(C4)N23)N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-16-13(18-15)20-7-12-8-21-14-17-10-4-3-5-11(6-10)19(12)14/h8,10-11H,3-7,9H2,1-2H3,(H,16,18)
InChIKeyFMSLVZNQQUAFDS-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.03
Rot. Bonds2

About 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene

3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene (PubChem CID 155166509) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene.

Molecular Properties

Compound Name3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
PubChem CID155166509
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
SMILESCC1(C)CN=C(SCC2=CSC3=NC4CCCC(C4)N23)N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-16-13(18-15)20-7-12-8-21-14-17-10-4-3-5-11(6-10)19(12)14/h8,10-11H,3-7,9H2,1-2H3,(H,16,18)
InChIKeyFMSLVZNQQUAFDS-UHFFFAOYSA-N
XLogP3.03
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The IUPAC name of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene (CID 155166509) is 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene.
What is the SMILES notation for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The canonical SMILES for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene is CC1(C)CN=C(SCC2=CSC3=NC4CCCC(C4)N23)N1.
What is the InChIKey of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The InChIKey is FMSLVZNQQUAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-15(2)9-16-13(18-15)20-7-12-8-21-14-17-10-4-3-5-11(6-10)19(12)14/h8,10-11H,3-7,9H2,1-2H3,(H,16,18).
What are the key properties of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene has a molecular weight of 322.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene is sourced from PubChem (CID 155166509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).