4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

C11H10N2OS2 — CID 686565

IUPAC4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESC=C1CSc2nc(=O)c3c(C)c(C)sc3n21
InChIInChI=1S/C11H10N2OS2/c1-5-4-15-11-12-9(14)8-6(2)7(3)16-10(8)13(5)11/h1,4H2,2-3H3
InChIKeyDUXQRPRRXZRSHZ-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.65
Rot. Bonds

About 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (PubChem CID 686565) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.

Molecular Properties

Compound Name4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
PubChem CID686565
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESC=C1CSc2nc(=O)c3c(C)c(C)sc3n21
InChIInChI=1S/C11H10N2OS2/c1-5-4-15-11-12-9(14)8-6(2)7(3)16-10(8)13(5)11/h1,4H2,2-3H3
InChIKeyDUXQRPRRXZRSHZ-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one with MolForge

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Related Compounds

(12S)-12-(iodomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 1157124
12-(bromomethyl)-4,5-dimethyl-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 3376356
4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one
CID 2927181
3-methylidene-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 1479805
2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid
CID 962641
4-amino-1,5,6-trimethylthieno[2,3-d]pyrimidin-2-one
CID 25152412
4,5,12-trimethyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 101122728
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
1,5,6-trimethyl-3-[(1S,2S)-2-methylcyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384965
2,3,4,5-tetramethylthiophene
CID 162080525
1-(difluoromethyl)-5,6-dimethyl-3-phenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one
CID 2393063
3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 4253419

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The IUPAC name of 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (CID 686565) is 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.
What is the SMILES notation for 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The canonical SMILES for 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is C=C1CSc2nc(=O)c3c(C)c(C)sc3n21.
What is the InChIKey of 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The InChIKey is DUXQRPRRXZRSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-5-4-15-11-12-9(14)8-6(2)7(3)16-10(8)13(5)11/h1,4H2,2-3H3.
What are the key properties of 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one has a molecular weight of 250.35 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-methylidene-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is sourced from PubChem (CID 686565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).