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

C22H27N3S — CID 23909945

IUPACN-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H27N3S/c1-14-5-8-20-18(11-14)19-13-24(4)10-9-21(19)25(20)22(26)23-17-7-6-15(2)16(3)12-17/h5-8,11-12,19,21H,9-10,13H2,1-4H3,(H,23,26)
InChIKeySIDIMECMSWZOTL-UHFFFAOYSA-N
MW365.55 g/mol
LogP4.62
Rot. Bonds1

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

N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (PubChem CID 23909945) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
PubChem CID23909945
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC NameN-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H27N3S/c1-14-5-8-20-18(11-14)19-13-24(4)10-9-21(19)25(20)22(26)23-17-7-6-15(2)16(3)12-17/h5-8,11-12,19,21H,9-10,13H2,1-4H3,(H,23,26)
InChIKeySIDIMECMSWZOTL-UHFFFAOYSA-N
XLogP4.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (CID 23909945) is N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The InChIKey is SIDIMECMSWZOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-14-5-8-20-18(11-14)19-13-24(4)10-9-21(19)25(20)22(26)23-17-7-6-15(2)16(3)12-17/h5-8,11-12,19,21H,9-10,13H2,1-4H3,(H,23,26).
What are the key properties of N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide has a molecular weight of 365.55 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is sourced from PubChem (CID 23909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).