3-[(4-methylphenyl)methyl]-1H-indole-2-thiol

C16H15NS — CID 54671702

IUPAC3-[(4-methylphenyl)methyl]-1H-indole-2-thiol
SMILESCc1ccc(Cc2c(S)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H15NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-9,17-18H,10H2,1H3
InChIKeyCDEQKULESLRWHY-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.36
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol

3-[(4-methylphenyl)methyl]-1H-indole-2-thiol (PubChem CID 54671702) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1H-indole-2-thiol
PubChem CID54671702
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-[(4-methylphenyl)methyl]-1H-indole-2-thiol
SMILESCc1ccc(Cc2c(S)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H15NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-9,17-18H,10H2,1H3
InChIKeyCDEQKULESLRWHY-UHFFFAOYSA-N
XLogP4.36
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-6-methyl-1H-indole-2-thiol
CID 142712718
4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
3-(2-aminoethyl)-1H-indole-2-thiol
CID 71397889
9-[(4-methylphenyl)methyl]acridine;hydrochloride
CID 90679776
3-benzyl-2-chloro-1H-indole
CID 12605517
3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
2-benzyl-3-ethyl-1H-indole
CID 13115106
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
1-[4-(3-benzyl-1H-indol-2-yl)phenyl]ethanone
CID 101026071
2-(3-benzyl-1H-indol-2-yl)phenol
CID 142650095
1-benzyl-4-methylbenzene;toluene
CID 144690555

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol (CID 54671702) is 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol is Cc1ccc(Cc2c(S)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol?
The InChIKey is CDEQKULESLRWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-9,17-18H,10H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol?
3-[(4-methylphenyl)methyl]-1H-indole-2-thiol has a molecular weight of 253.37 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1H-indole-2-thiol is sourced from PubChem (CID 54671702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).