1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

C20H22N4S — CID 23877395

IUPAC1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=S)NCc1cccnc1
InChIInChI=1S/C20H22N4S/c1-2-18-19-16(15-7-3-4-8-17(15)23-19)9-11-24(18)20(25)22-13-14-6-5-10-21-12-14/h3-8,10,12,18,23H,2,9,11,13H2,1H3,(H,22,25)
InChIKeyBYFABLRSAAAXAC-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.95
Rot. Bonds3

About 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 23877395) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

Compound Name1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
PubChem CID23877395
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=S)NCc1cccnc1
InChIInChI=1S/C20H22N4S/c1-2-18-19-16(15-7-3-4-8-17(15)23-19)9-11-24(18)20(25)22-13-14-6-5-10-21-12-14/h3-8,10,12,18,23H,2,9,11,13H2,1H3,(H,22,25)
InChIKeyBYFABLRSAAAXAC-UHFFFAOYSA-N
XLogP3.95
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The IUPAC name of 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (CID 23877395) is 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.
What is the SMILES notation for 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The canonical SMILES for 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is CCC1c2[nH]c3ccccc3c2CCN1C(=S)NCc1cccnc1.
What is the InChIKey of 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The InChIKey is BYFABLRSAAAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-2-18-19-16(15-7-3-4-8-17(15)23-19)9-11-24(18)20(25)22-13-14-6-5-10-21-12-14/h3-8,10,12,18,23H,2,9,11,13H2,1H3,(H,22,25).
What are the key properties of 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 350.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 23877395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).