1-methyl-4-propan-2-ylindole-3-thiol

C12H15NS — CID 143675631

IUPAC1-methyl-4-propan-2-ylindole-3-thiol
SMILESCC(C)c1cccc2c1c(S)cn2C
InChIInChI=1S/C12H15NS/c1-8(2)9-5-4-6-10-12(9)11(14)7-13(10)3/h4-8,14H,1-3H3
InChIKeyNNJSLHKEYXJVEG-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.59
Rot. Bonds1

About 1-methyl-4-propan-2-ylindole-3-thiol

1-methyl-4-propan-2-ylindole-3-thiol (PubChem CID 143675631) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylindole-3-thiol.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylindole-3-thiol
PubChem CID143675631
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name1-methyl-4-propan-2-ylindole-3-thiol
SMILESCC(C)c1cccc2c1c(S)cn2C
InChIInChI=1S/C12H15NS/c1-8(2)9-5-4-6-10-12(9)11(14)7-13(10)3/h4-8,14H,1-3H3
InChIKeyNNJSLHKEYXJVEG-UHFFFAOYSA-N
XLogP3.59
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-1-methylindol-4-yl)ethanol
CID 84677358
1-methyl-3-propan-2-ylindole
CID 10942942
3-(1-fluoroethyl)-1-methylindol-4-ol
CID 84664633
2-(3-bromo-1-methylindol-4-yl)propan-1-ol
CID 117423783
1-(4-fluoro-1-methylindol-3-yl)ethanol
CID 117119627
1,3-dimethyl-4-propan-2-ylindazole;ethane
CID 144655945
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
CID 84686515
1,4-dimethylindol-3-amine
CID 89174209
2-(1,3-dimethylindol-4-yl)propan-2-ol
CID 15852030
N-methyl-1-(1-methylindol-4-yl)ethanamine
CID 115106916
ethane;1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridine
CID 177241545
3-(1-chloroethyl)-1-methylindole
CID 174876256

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylindole-3-thiol?
The IUPAC name of 1-methyl-4-propan-2-ylindole-3-thiol (CID 143675631) is 1-methyl-4-propan-2-ylindole-3-thiol.
What is the SMILES notation for 1-methyl-4-propan-2-ylindole-3-thiol?
The canonical SMILES for 1-methyl-4-propan-2-ylindole-3-thiol is CC(C)c1cccc2c1c(S)cn2C.
What is the InChIKey of 1-methyl-4-propan-2-ylindole-3-thiol?
The InChIKey is NNJSLHKEYXJVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-8(2)9-5-4-6-10-12(9)11(14)7-13(10)3/h4-8,14H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylindole-3-thiol?
1-methyl-4-propan-2-ylindole-3-thiol has a molecular weight of 205.33 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylindole-3-thiol is sourced from PubChem (CID 143675631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).