7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

C27H33N5S2 — CID 91547816

IUPAC7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3C2C(=S)N1
InChIInChI=1S/C27H33N5S2/c1-24(2)13-26(5)21(22(33)30-24)17-9-7-15(11-18(17)28-26)16-8-10-20-19(12-16)29-27(6)14-25(3,4)31-23(34)32(20)27/h7-12,21,28-29H,13-14H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyVCRXFPGZQRTQJH-UHFFFAOYSA-N
MW491.73 g/mol
LogP5.73
Rot. Bonds1

About 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (PubChem CID 91547816) has the molecular formula C27H33N5S2 and a molecular weight of 491.73 g/mol. Its IUPAC name is 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.

Molecular Properties

Compound Name7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
PubChem CID91547816
Molecular FormulaC27H33N5S2
Molecular Weight491.73 g/mol
Exact Mass491.22
IUPAC Name7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
SMILESCC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3C2C(=S)N1
InChIInChI=1S/C27H33N5S2/c1-24(2)13-26(5)21(22(33)30-24)17-9-7-15(11-18(17)28-26)16-8-10-20-19(12-16)29-27(6)14-25(3,4)31-23(34)32(20)27/h7-12,21,28-29H,13-14H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyVCRXFPGZQRTQJH-UHFFFAOYSA-N
XLogP5.73
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The IUPAC name of 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione (CID 91547816) is 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione.
What is the SMILES notation for 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The canonical SMILES for 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is CC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3C2C(=S)N1.
What is the InChIKey of 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
The InChIKey is VCRXFPGZQRTQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5S2/c1-24(2)13-26(5)21(22(33)30-24)17-9-7-15(11-18(17)28-26)16-8-10-20-19(12-16)29-27(6)14-25(3,4)31-23(34)32(20)27/h7-12,21,28-29H,13-14H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione?
7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione has a molecular weight of 491.73 g/mol, XLogP of 5.73, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,4a-trimethyl-1-sulfanylidene-2,4,5,9b-tetrahydropyrido[4,3-b]indol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione is sourced from PubChem (CID 91547816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).