11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

C18H19N3OS2 — CID 171987366

IUPAC11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESCC1(C)Cc2sc3c(N)nc(CSc4ccccc4)nc3c2CO1
InChIInChI=1S/C18H19N3OS2/c1-18(2)8-13-12(9-22-18)15-16(24-13)17(19)21-14(20-15)10-23-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,19,20,21)
InChIKeyADYAWRQQVJGVRV-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.42
Rot. Bonds3

About 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (PubChem CID 171987366) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

Molecular Properties

Compound Name11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
PubChem CID171987366
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESCC1(C)Cc2sc3c(N)nc(CSc4ccccc4)nc3c2CO1
InChIInChI=1S/C18H19N3OS2/c1-18(2)8-13-12(9-22-18)15-16(24-13)17(19)21-14(20-15)10-23-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,19,20,21)
InChIKeyADYAWRQQVJGVRV-UHFFFAOYSA-N
XLogP4.42
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine with MolForge

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Related Compounds

N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
CID 22333449
11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
CID 135654255
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 27913615
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 1414339
5,6-diphenyl-2-(phenylsulfanylmethyl)furo[2,3-d]pyrimidin-4-amine
CID 14639140
6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one
CID 171987427
(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
CID 23936168
4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 23993870
4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
CID 65144576
[2-(phenylsulfanylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]hydrazine
CID 83200763
4-cyclopentyl-6-(phenylsulfanylmethyl)-1,3,5-triazin-2-amine
CID 65143793

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The IUPAC name of 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (CID 171987366) is 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.
What is the SMILES notation for 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The canonical SMILES for 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is CC1(C)Cc2sc3c(N)nc(CSc4ccccc4)nc3c2CO1.
What is the InChIKey of 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The InChIKey is ADYAWRQQVJGVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-18(2)8-13-12(9-22-18)15-16(24-13)17(19)21-14(20-15)10-23-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine has a molecular weight of 357.50 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is sourced from PubChem (CID 171987366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).