4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid

C18H24N2OS — CID 23358090

IUPAC4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCCCN(CCC)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C18H24N2OS/c1-3-7-20(8-4-2)13-9-12-11-19-16-6-5-14(18(21)22)15(10-13)17(12)16/h5-6,11,13,19H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyZOLIWFQKIVJKOK-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.83
Rot. Bonds6

About 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid

4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (PubChem CID 23358090) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.

Molecular Properties

Compound Name4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
PubChem CID23358090
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCCCN(CCC)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C18H24N2OS/c1-3-7-20(8-4-2)13-9-12-11-19-16-6-5-14(18(21)22)15(10-13)17(12)16/h5-6,11,13,19H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyZOLIWFQKIVJKOK-UHFFFAOYSA-N
XLogP3.83
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.83
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

1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794
4-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358087
(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
CID 19828708
(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
4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358119
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
CID 21460821
4-[ethyl(methyl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxylic acid
CID 23358101
1-[7-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol-1-yl]ethanone
CID 19041535
N'-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)-N'-propylethane-1,2-diamine
CID 15622235
(4R)-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 18656666
6-methoxy-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine;oxalic acid
CID 13356525

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The IUPAC name of 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (CID 23358090) is 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.
What is the SMILES notation for 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The canonical SMILES for 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is CCCN(CCC)C1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1.
What is the InChIKey of 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The InChIKey is ZOLIWFQKIVJKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-3-7-20(8-4-2)13-9-12-11-19-16-6-5-14(18(21)22)15(10-13)17(12)16/h5-6,11,13,19H,3-4,7-10H2,1-2H3,(H,21,22).
What are the key properties of 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid has a molecular weight of 316.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is sourced from PubChem (CID 23358090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).