(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde

C16H19N3OS — CID 44583171

IUPAC(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESCC(C)=CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C16H19N3OS/c1-10(2)6-18-8-13-12(9-20)4-5-14-15(13)19(7-11(18)3)16(21)17-14/h4-6,9,11H,7-8H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyBWGKXTTXRCYXJQ-NSHDSACASA-N
MW301.42 g/mol
LogP3.64
Rot. Bonds2

About (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde

(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (PubChem CID 44583171) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde.

Molecular Properties

Compound Name(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
PubChem CID44583171
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
SMILESCC(C)=CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C16H19N3OS/c1-10(2)6-18-8-13-12(9-20)4-5-14-15(13)19(7-11(18)3)16(21)17-14/h4-6,9,11H,7-8H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyBWGKXTTXRCYXJQ-NSHDSACASA-N
XLogP3.64
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The IUPAC name of (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde (CID 44583171) is (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde.
What is the SMILES notation for (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The canonical SMILES for (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is CC(C)=CN1Cc2c(C=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
The InChIKey is BWGKXTTXRCYXJQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10(2)6-18-8-13-12(9-20)4-5-14-15(13)19(7-11(18)3)16(21)17-14/h4-6,9,11H,7-8H2,1-3H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde?
(11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde has a molecular weight of 301.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-methyl-10-(2-methylprop-1-enyl)-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde is sourced from PubChem (CID 44583171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).