5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione

C14H13N3OS3 — CID 912221

IUPAC5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione
SMILESCC1(C)Cc2nc3sc4c(=S)[nH]c(=S)[nH]c4c3cc2CO1
InChIInChI=1S/C14H13N3OS3/c1-14(2)4-8-6(5-18-14)3-7-9-10(21-12(7)15-8)11(19)17-13(20)16-9/h3H,4-5H2,1-2H3,(H2,16,17,19,20)
InChIKeyPTAGHEUGSJJYSE-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.42
Rot. Bonds

About 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione

5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione (PubChem CID 912221) has the molecular formula C14H13N3OS3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione.

Molecular Properties

Compound Name5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione
PubChem CID912221
Molecular FormulaC14H13N3OS3
Molecular Weight335.48 g/mol
Exact Mass335.02
IUPAC Name5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione
SMILESCC1(C)Cc2nc3sc4c(=S)[nH]c(=S)[nH]c4c3cc2CO1
InChIInChI=1S/C14H13N3OS3/c1-14(2)4-8-6(5-18-14)3-7-9-10(21-12(7)15-8)11(19)17-13(20)16-9/h3H,4-5H2,1-2H3,(H2,16,17,19,20)
InChIKeyPTAGHEUGSJJYSE-UHFFFAOYSA-N
XLogP4.42
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione with MolForge

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Related Compounds

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CID 1395543
4-(ethylsulfanyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 804199
N,N-dimethyl-N'-(2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)propane-1,3-diamine
CID 1868774
N-(sec-butyl)-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-4-amine
CID 3142714
Cambridge id 6981791
CID 2921491
8,8-dimethyl-4-(methylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 743221
N-(Tert-butyl)-N-(8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-D]pyrimidin-4-YL)amine
CID 702962
8,8-dimethyl-N-(3-methylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 1136065
N-allyl-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 1818111
N-(sec-butyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 2893200
2,8,8-trimethyl-N,N-dipropyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 3142715
N-isobutyl-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 717907

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione?
The IUPAC name of 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione (CID 912221) is 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione.
What is the SMILES notation for 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione?
The canonical SMILES for 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione is CC1(C)Cc2nc3sc4c(=S)[nH]c(=S)[nH]c4c3cc2CO1.
What is the InChIKey of 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione?
The InChIKey is PTAGHEUGSJJYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS3/c1-14(2)4-8-6(5-18-14)3-7-9-10(21-12(7)15-8)11(19)17-13(20)16-9/h3H,4-5H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione?
5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione has a molecular weight of 335.48 g/mol, XLogP of 4.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16)-tetraene-13,15-dithione is sourced from PubChem (CID 912221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).