N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide

C24H31N3S — CID 23991781

IUPACN-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C24H31N3S/c1-5-17-8-7-9-18(6-2)23(17)25-24(28)27-21-11-10-16(3)14-19(21)20-15-26(4)13-12-22(20)27/h7-11,14,20,22H,5-6,12-13,15H2,1-4H3,(H,25,28)
InChIKeyVEAFKHBAFOYKTE-UHFFFAOYSA-N
MW393.60 g/mol
LogP5.12
Rot. Bonds3

About N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide

N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (PubChem CID 23991781) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
PubChem CID23991781
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC NameN-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1c2ccc(C)cc2C2CN(C)CCC21
InChIInChI=1S/C24H31N3S/c1-5-17-8-7-9-18(6-2)23(17)25-24(28)27-21-11-10-16(3)14-19(21)20-15-26(4)13-12-22(20)27/h7-11,14,20,22H,5-6,12-13,15H2,1-4H3,(H,25,28)
InChIKeyVEAFKHBAFOYKTE-UHFFFAOYSA-N
XLogP5.12
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The IUPAC name of N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (CID 23991781) is N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is CCc1cccc(CC)c1NC(=S)N1c2ccc(C)cc2C2CN(C)CCC21.
What is the InChIKey of N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The InChIKey is VEAFKHBAFOYKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-5-17-8-7-9-18(6-2)23(17)25-24(28)27-21-11-10-16(3)14-19(21)20-15-26(4)13-12-22(20)27/h7-11,14,20,22H,5-6,12-13,15H2,1-4H3,(H,25,28).
What are the key properties of N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide has a molecular weight of 393.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is sourced from PubChem (CID 23991781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).