1-methylindole-3-carbothioic S-acid

C10H9NOS — CID 116918837

IUPAC1-methylindole-3-carbothioic S-acid
SMILESCn1cc(C(=O)S)c2ccccc21
InChIInChI=1S/C10H9NOS/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKeyQPNLMWIJFLTNOY-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.25
Rot. Bonds1

About 1-methylindole-3-carbothioic S-acid

1-methylindole-3-carbothioic S-acid (PubChem CID 116918837) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-methylindole-3-carbothioic S-acid.

Molecular Properties

Compound Name1-methylindole-3-carbothioic S-acid
PubChem CID116918837
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name1-methylindole-3-carbothioic S-acid
SMILESCn1cc(C(=O)S)c2ccccc21
InChIInChI=1S/C10H9NOS/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKeyQPNLMWIJFLTNOY-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
chloro 1-methylindole-3-carboxylate
CID 69132264
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
2-amino-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 18385421
[3-(1-methylindol-3-yl)-3-oxoprop-1-enylidene]azanide
CID 162417037
(1,2-dimethylindol-3-yl)-(1-methylindol-3-yl)methanone
CID 23544603

Frequently Asked Questions

What is the IUPAC name of 1-methylindole-3-carbothioic S-acid?
The IUPAC name of 1-methylindole-3-carbothioic S-acid (CID 116918837) is 1-methylindole-3-carbothioic S-acid.
What is the SMILES notation for 1-methylindole-3-carbothioic S-acid?
The canonical SMILES for 1-methylindole-3-carbothioic S-acid is Cn1cc(C(=O)S)c2ccccc21.
What is the InChIKey of 1-methylindole-3-carbothioic S-acid?
The InChIKey is QPNLMWIJFLTNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13).
What are the key properties of 1-methylindole-3-carbothioic S-acid?
1-methylindole-3-carbothioic S-acid has a molecular weight of 191.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindole-3-carbothioic S-acid is sourced from PubChem (CID 116918837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).