(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione

C13H16N4S — CID 10563307

IUPAC(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=S)n3cc12
InChIInChI=1S/C13H16N4S/c1-12(2)8-4-5-13(12,3)9-7(8)6-17-10(14-9)15-16-11(17)18/h6,8H,4-5H2,1-3H3,(H,16,18)/t8-,13+/m1/s1
InChIKeyRSMCXKFJGBOBSE-OQPBUACISA-N
MW260.37 g/mol
LogP2.96
Rot. Bonds

About (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione

(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione (PubChem CID 10563307) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione.

Molecular Properties

Compound Name(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione
PubChem CID10563307
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=S)n3cc12
InChIInChI=1S/C13H16N4S/c1-12(2)8-4-5-13(12,3)9-7(8)6-17-10(14-9)15-16-11(17)18/h6,8H,4-5H2,1-3H3,(H,16,18)/t8-,13+/m1/s1
InChIKeyRSMCXKFJGBOBSE-OQPBUACISA-N
XLogP2.96
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione with MolForge

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Related Compounds

(1R,11S)-1,14,14-trimethyl-3,5,6,7,8-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,6,9-tetraene
CID 10680927
(1R,8S)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
CID 40559232
bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
CID 10919688
(1S,8R)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
CID 40559244
CID 11421627
CID 11421627
(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one
CID 10776761
(1R,7S)-4-(6-bromo-2-pyridinyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
CID 14905314
(1S,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98550750
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 15951437
(1S,8R)-5-(cyclopentylmethyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 69063303
(1R,7S)-1,10,10-trimethyl-5-[6-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-2-pyridinyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 177485125

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione?
The IUPAC name of (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione (CID 10563307) is (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione.
What is the SMILES notation for (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione?
The canonical SMILES for (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione is CC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=S)n3cc12.
What is the InChIKey of (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione?
The InChIKey is RSMCXKFJGBOBSE-OQPBUACISA-N. The full InChI is InChI=1S/C13H16N4S/c1-12(2)8-4-5-13(12,3)9-7(8)6-17-10(14-9)15-16-11(17)18/h6,8H,4-5H2,1-3H3,(H,16,18)/t8-,13+/m1/s1.
What are the key properties of (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione?
(1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione has a molecular weight of 260.37 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-1,14,14-trimethyl-3,5,6,8-tetrazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,9-triene-7-thione is sourced from PubChem (CID 10563307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).