prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate

C23H21N3OS2 — CID 122185839

About prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate

prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate (PubChem CID 122185839) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
• PubChem CID: 122185839
• Molecular Formula: C23H21N3OS2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.11
• IUPAC Name: prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate
• SMILES: C=CCSC(=S)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1
• InChI: InChI=1S/C23H21N3OS2/c1-3-12-29-23(28)24-14-16-13-19-18-6-4-5-7-20(18)26-22(19)21(25-16)15-8-10-17(27-2)11-9-15/h3-11,13,26H,1,12,14H2,2H3,(H,24,28)
• InChIKey: LOVDDXFBVJHARX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?

The IUPAC name of prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate (CID 122185839) is prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate.

What is the SMILES notation for prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?

The canonical SMILES for prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate is C=CCSC(=S)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.

What is the InChIKey of prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?

The InChIKey is LOVDDXFBVJHARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-3-12-29-23(28)24-14-16-13-19-18-6-4-5-7-20(18)26-22(19)21(25-16)15-8-10-17(27-2)11-9-15/h3-11,13,26H,1,12,14H2,2H3,(H,24,28).

What are the key properties of prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate?

prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate has a molecular weight of 419.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]carbamodithioate is sourced from PubChem (CID 122185839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).