12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C18H17N5OS — CID 1180112

IUPAC12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESC=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12
InChIInChI=1S/C18H17N5OS/c1-4-10-22-15(24)14-11(2)12(3)25-16(14)23-17(20-21-18(22)23)19-13-8-6-5-7-9-13/h4-9H,1,10H2,2-3H3,(H,19,20)
InChIKeyJTTLQOYKPSLGDP-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.65
Rot. Bonds4

About 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 1180112) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID1180112
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESC=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12
InChIInChI=1S/C18H17N5OS/c1-4-10-22-15(24)14-11(2)12(3)25-16(14)23-17(20-21-18(22)23)19-13-8-6-5-7-9-13/h4-9H,1,10H2,2-3H3,(H,19,20)
InChIKeyJTTLQOYKPSLGDP-UHFFFAOYSA-N
XLogP3.65
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2482846
5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 7906014
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 6737895
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2099275
5,6-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78827210
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
CID 71485591
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184

Frequently Asked Questions

What is the IUPAC name of 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 1180112) is 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12.
What is the InChIKey of 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is JTTLQOYKPSLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-4-10-22-15(24)14-11(2)12(3)25-16(14)23-17(20-21-18(22)23)19-13-8-6-5-7-9-13/h4-9H,1,10H2,2-3H3,(H,19,20).
What are the key properties of 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 351.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-anilino-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 1180112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).