4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C17H16N4OS2 — CID 10832127

IUPAC4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1ccc(NCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)cc1
InChIInChI=1S/C17H16N4OS2/c1-9-4-6-12(7-5-9)18-8-13-20-21-16(22)14-10(2)11(3)23-15(14)19-17(21)24-13/h4-7,18H,8H2,1-3H3
InChIKeyWARACFYKCVCWAG-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.90
Rot. Bonds3

About 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 10832127) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID10832127
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1ccc(NCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)cc1
InChIInChI=1S/C17H16N4OS2/c1-9-4-6-12(7-5-9)18-8-13-20-21-16(22)14-10(2)11(3)23-15(14)19-17(21)24-13/h4-7,18H,8H2,1-3H3
InChIKeyWARACFYKCVCWAG-UHFFFAOYSA-N
XLogP3.90
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 102013115
4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 102013116
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 39110468
N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410121
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
N-(4-cyanophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39159271
N-(2,3-dimethylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409147
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
CID 24591951
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 10832127) is 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cc1ccc(NCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)cc1.
What is the InChIKey of 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is WARACFYKCVCWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-9-4-6-12(7-5-9)18-8-13-20-21-16(22)14-10(2)11(3)23-15(14)19-17(21)24-13/h4-7,18H,8H2,1-3H3.
What are the key properties of 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 356.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 10832127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).