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

C20H22FN3S — CID 23853183

IUPACN-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3S/c1-13-3-8-18-16(11-13)17-12-23(2)10-9-19(17)24(18)20(25)22-15-6-4-14(21)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyPPFRRKQXVAIBOY-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.14
Rot. Bonds1

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

N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (PubChem CID 23853183) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
PubChem CID23853183
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC NameN-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3S/c1-13-3-8-18-16(11-13)17-12-23(2)10-9-19(17)24(18)20(25)22-15-6-4-14(21)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyPPFRRKQXVAIBOY-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-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (CID 23853183) is N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The InChIKey is PPFRRKQXVAIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-13-3-8-18-16(11-13)17-12-23(2)10-9-19(17)24(18)20(25)22-15-6-4-14(21)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
N-(4-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-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is sourced from PubChem (CID 23853183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).