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

C17H25N3S — CID 23963667

IUPAC2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(C)C
InChIInChI=1S/C17H25N3S/c1-11(2)18-17(21)20-15-6-5-12(3)9-13(15)14-10-19(4)8-7-16(14)20/h5-6,9,11,14,16H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyJNALPKJBUXZXQG-UHFFFAOYSA-N
MW303.48 g/mol
LogP2.89
Rot. Bonds1

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

2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (PubChem CID 23963667) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.

Molecular Properties

Compound Name2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
PubChem CID23963667
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(C)C
InChIInChI=1S/C17H25N3S/c1-11(2)18-17(21)20-15-6-5-12(3)9-13(15)14-10-19(4)8-7-16(14)20/h5-6,9,11,14,16H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyJNALPKJBUXZXQG-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 23853183
N-(3,4-dimethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 23909945
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
CID 3646399
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
N-(2,6-diethylphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 23991781
(4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 6557529
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The IUPAC name of 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide (CID 23963667) is 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide.
What is the SMILES notation for 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The canonical SMILES for 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(C)C.
What is the InChIKey of 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
The InChIKey is JNALPKJBUXZXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-11(2)18-17(21)20-15-6-5-12(3)9-13(15)14-10-19(4)8-7-16(14)20/h5-6,9,11,14,16H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide?
2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide has a molecular weight of 303.48 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide is sourced from PubChem (CID 23963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).