5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C21H24N2OS3 — CID 3792197

IUPAC5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3
InChIInChI=1S/C21H24N2OS3/c1-4-5-11-25-20-22-18-17(15-12-21(2,3)26-13-16(15)27-18)19(24)23(20)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3
InChIKeyAZLDSDPXFFQNFT-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.91
Rot. Bonds5

About 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3792197) has the molecular formula C21H24N2OS3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3792197
Molecular FormulaC21H24N2OS3
Molecular Weight416.64 g/mol
Exact Mass416.11
IUPAC Name5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3
InChIInChI=1S/C21H24N2OS3/c1-4-5-11-25-20-22-18-17(15-12-21(2,3)26-13-16(15)27-18)19(24)23(20)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3
InChIKeyAZLDSDPXFFQNFT-UHFFFAOYSA-N
XLogP5.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-ethylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1388444
N,N-dibutyl-2-[[12,12-dimethyl-4-(4-methylphenyl)-3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 22331768
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2910265
5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
12-ethyl-5-hexylsulfanyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331832
11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849328
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874
2-[3-(2-methoxyphenoxy)propylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2296029

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3792197) is 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)SC3.
What is the InChIKey of 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is AZLDSDPXFFQNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS3/c1-4-5-11-25-20-22-18-17(15-12-21(2,3)26-13-16(15)27-18)19(24)23(20)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3.
What are the key properties of 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 416.64 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3792197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).