2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol

C26H38N4S — CID 102481368

IUPAC2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
SMILESCC(C)(S)C(n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C26H38N4S/c1-22(2)17-9-11-25(22,7)19-15(17)13-29(27-19)21(24(5,6)31)30-14-16-18-10-12-26(8,20(16)28-30)23(18,3)4/h13-14,17-18,21,31H,9-12H2,1-8H3/t17-,18-,25+,26+/m1/s1
InChIKeyQJVAKVGBZKSLIR-AIPFARQSSA-N
MW438.69 g/mol
LogP6.18
Rot. Bonds3

About 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol

2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol (PubChem CID 102481368) has the molecular formula C26H38N4S and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol.

Molecular Properties

Compound Name2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
PubChem CID102481368
Molecular FormulaC26H38N4S
Molecular Weight438.69 g/mol
Exact Mass438.28
IUPAC Name2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
SMILESCC(C)(S)C(n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C26H38N4S/c1-22(2)17-9-11-25(22,7)19-15(17)13-29(27-19)21(24(5,6)31)30-14-16-18-10-12-26(8,20(16)28-30)23(18,3)4/h13-14,17-18,21,31H,9-12H2,1-8H3/t17-,18-,25+,26+/m1/s1
InChIKeyQJVAKVGBZKSLIR-AIPFARQSSA-N
XLogP6.18
TPSA35.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol with MolForge

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Related Compounds

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
CID 11421627
CID 11421627
(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
(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,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
(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 67363498
(1S,8R)-5-(cyclopentylmethyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 69063303
(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,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 91028007
(1S,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 98550750
(1S,7R)-1,10,10-trimethyl-5-(trifluoromethyl)-4-oxa-3-azatricyclo[5.2.1.02,6]deca-2,5-diene
CID 736935
methyl 8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carboxylate
CID 59300643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol?
The IUPAC name of 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol (CID 102481368) is 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol.
What is the SMILES notation for 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol?
The canonical SMILES for 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol is CC(C)(S)C(n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C)n1cc2c(n1)[C@]1(C)CC[C@H]2C1(C)C.
What is the InChIKey of 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol?
The InChIKey is QJVAKVGBZKSLIR-AIPFARQSSA-N. The full InChI is InChI=1S/C26H38N4S/c1-22(2)17-9-11-25(22,7)19-15(17)13-29(27-19)21(24(5,6)31)30-14-16-18-10-12-26(8,20(16)28-30)23(18,3)4/h13-14,17-18,21,31H,9-12H2,1-8H3/t17-,18-,25+,26+/m1/s1.
What are the key properties of 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol?
2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol has a molecular weight of 438.69 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol is sourced from PubChem (CID 102481368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).