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

C15H18N2OS — CID 23358119

IUPAC4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCCCNC1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C15H18N2OS/c1-2-5-16-10-6-9-8-17-13-4-3-11(15(18)19)12(7-10)14(9)13/h3-4,8,10,16-17H,2,5-7H2,1H3,(H,18,19)
InChIKeyQPZCBXWUQULXGR-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.70
Rot. Bonds4

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

4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (PubChem CID 23358119) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.

Molecular Properties

Compound Name4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
PubChem CID23358119
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
SMILESCCCNC1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1
InChIInChI=1S/C15H18N2OS/c1-2-5-16-10-6-9-8-17-13-4-3-11(15(18)19)12(7-10)14(9)13/h3-4,8,10,16-17H,2,5-7H2,1H3,(H,18,19)
InChIKeyQPZCBXWUQULXGR-UHFFFAOYSA-N
XLogP2.70
TPSA44.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
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-[methyl(propan-2-yl)amino]-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid
CID 23358087
propanedioic acid;4-(prop-2-enylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carboxamide
CID 21460836
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
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]-2-methylpropan-1-one
CID 19750794
7-(propylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 15379738
(4S,5S)-5-(2-methylprop-1-enyl)-N-propyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 102268620
N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 19773305
N-methyl-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CID 14836546
(E)-but-2-enedioic acid;4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-ol
CID 19828708
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157

Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The IUPAC name of 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid (CID 23358119) is 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid.
What is the SMILES notation for 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The canonical SMILES for 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is CCCNC1Cc2c[nH]c3ccc(C(=O)S)c(c23)C1.
What is the InChIKey of 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
The InChIKey is QPZCBXWUQULXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-2-5-16-10-6-9-8-17-13-4-3-11(15(18)19)12(7-10)14(9)13/h3-4,8,10,16-17H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid?
4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid has a molecular weight of 274.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-1,3,4,5-tetrahydrobenzo[cd]indole-6-carbothioic S-acid is sourced from PubChem (CID 23358119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).