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

C20H22FN3S — CID 5365226

IUPACN-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccccc1F
InChIInChI=1S/C20H22FN3S/c1-13-7-8-18-14(11-13)15-12-23(2)10-9-19(15)24(18)20(25)22-17-6-4-3-5-16(17)21/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyCPKCJMATAUFOJF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.14
Rot. Bonds1

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

N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (PubChem CID 5365226) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
PubChem CID5365226
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC NameN-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccccc1F
InChIInChI=1S/C20H22FN3S/c1-13-7-8-18-14(11-13)15-12-23(2)10-9-19(15)24(18)20(25)22-17-6-4-3-5-16(17)21/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyCPKCJMATAUFOJF-UHFFFAOYSA-N
XLogP4.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.14
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-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (CID 5365226) is N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The InChIKey is CPKCJMATAUFOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-13-7-8-18-14(11-13)15-12-23(2)10-9-19(15)24(18)20(25)22-17-6-4-3-5-16(17)21/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide has a molecular weight of 355.48 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is sourced from PubChem (CID 5365226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).