4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one

C17H20N2OS2 — CID 23880440

IUPAC4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
SMILESC=C(C)CSc1nc2c(=O)c3c(sc2n1CC(=C)C)CCC3
InChIInChI=1S/C17H20N2OS2/c1-10(2)8-19-16-14(18-17(19)21-9-11(3)4)15(20)12-6-5-7-13(12)22-16/h1,3,5-9H2,2,4H3
InChIKeyYFGOLEUUCLRCSP-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.19
Rot. Bonds5

About 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one

4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one (PubChem CID 23880440) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
PubChem CID23880440
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
SMILESC=C(C)CSc1nc2c(=O)c3c(sc2n1CC(=C)C)CCC3
InChIInChI=1S/C17H20N2OS2/c1-10(2)8-19-16-14(18-17(19)21-9-11(3)4)15(20)12-6-5-7-13(12)22-16/h1,3,5-9H2,2,4H3
InChIKeyYFGOLEUUCLRCSP-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one with MolForge

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Related Compounds

2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid
CID 23885458
2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
CID 23908662
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23876552
N-cyclopentyl-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 6491649
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23880006
N-(2-methoxyphenyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 989896
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23988569
N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1158638

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one (CID 23880440) is 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one is C=C(C)CSc1nc2c(=O)c3c(sc2n1CC(=C)C)CCC3.
What is the InChIKey of 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The InChIKey is YFGOLEUUCLRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-10(2)8-19-16-14(18-17(19)21-9-11(3)4)15(20)12-6-5-7-13(12)22-16/h1,3,5-9H2,2,4H3.
What are the key properties of 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one has a molecular weight of 332.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 23880440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).