(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C17H20N2O2S2 — CID 86741154

IUPAC(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=S)SC
InChIInChI=1S/C17H20N2O2S2/c1-3-6-13-15-11(10-7-4-5-8-12(10)18-15)9-14(16(20)21)19(13)17(22)23-2/h4-5,7-8,13-14,18H,3,6,9H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyYXTYYPTXZYCZFN-KBPBESRZSA-N
MW348.49 g/mol
LogP3.97
Rot. Bonds3

About (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 86741154) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID86741154
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=S)SC
InChIInChI=1S/C17H20N2O2S2/c1-3-6-13-15-11(10-7-4-5-8-12(10)18-15)9-14(16(20)21)19(13)17(22)23-2/h4-5,7-8,13-14,18H,3,6,9H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyYXTYYPTXZYCZFN-KBPBESRZSA-N
XLogP3.97
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 86741154) is (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=S)SC.
What is the InChIKey of (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YXTYYPTXZYCZFN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-3-6-13-15-11(10-7-4-5-8-12(10)18-15)9-14(16(20)21)19(13)17(22)23-2/h4-5,7-8,13-14,18H,3,6,9H2,1-2H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 348.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 86741154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).