4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid

C16H20N2OS — CID 23358087

IUPAC4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCC(C)N(C)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C16H20N2OS/c1-9(2)18(3)11-6-10-8-17-14-5-4-12(16(19)20)13(7-11)15(10)14/h4-5,8-9,11,17H,6-7H2,1-3H3,(H,19,20)
InChIKeyQRZRBAPBAIQPEA-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.05
Rot. Bonds3

About 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid

4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (PubChem CID 23358087) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
PubChem CID23358087
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCC(C)N(C)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C16H20N2OS/c1-9(2)18(3)11-6-10-8-17-14-5-4-12(16(19)20)13(7-11)15(10)14/h4-5,8-9,11,17H,6-7H2,1-3H3,(H,19,20)
InChIKeyQRZRBAPBAIQPEA-UHFFFAOYSA-N
XLogP3.05
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358090
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxylic acid
CID 23358101
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
CID 21460821
4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358119
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794
6-methoxy-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine;oxalic acid
CID 13356525
(4S)-4-(dimethylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbonitrile
CID 92980675
(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
CID 19828708
N,N-dimethyl-6-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 22915279
(4R)-4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbaldehyde
CID 10613080
[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl] benzoate
CID 19828707
1-[7-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol-1-yl]ethanone
CID 19041535

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The IUPAC name of 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (CID 23358087) is 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is CC(C)N(C)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The InChIKey is QRZRBAPBAIQPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-9(2)18(3)11-6-10-8-17-14-5-4-12(16(19)20)13(7-11)15(10)14/h4-5,8-9,11,17H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid has a molecular weight of 288.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is sourced from PubChem (CID 23358087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).