3-benzyl-6-methyl-1H-indole-2-thiol

C16H15NS — CID 142712718

IUPAC3-benzyl-6-methyl-1H-indole-2-thiol
SMILESCc1ccc2c(Cc3ccccc3)c(S)[nH]c2c1
InChIInChI=1S/C16H15NS/c1-11-7-8-13-14(16(18)17-15(13)9-11)10-12-5-3-2-4-6-12/h2-9,17-18H,10H2,1H3
InChIKeyNLOHKQHFGABDEL-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.36
Rot. Bonds2

About 3-benzyl-6-methyl-1H-indole-2-thiol

3-benzyl-6-methyl-1H-indole-2-thiol (PubChem CID 142712718) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-benzyl-6-methyl-1H-indole-2-thiol.

Molecular Properties

Compound Name3-benzyl-6-methyl-1H-indole-2-thiol
PubChem CID142712718
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-benzyl-6-methyl-1H-indole-2-thiol
SMILESCc1ccc2c(Cc3ccccc3)c(S)[nH]c2c1
InChIInChI=1S/C16H15NS/c1-11-7-8-13-14(16(18)17-15(13)9-11)10-12-5-3-2-4-6-12/h2-9,17-18H,10H2,1H3
InChIKeyNLOHKQHFGABDEL-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-[(4-methylphenyl)methyl]-1H-indole-2-thiol
CID 54671702
6-methyl-3-[(6-methyl-2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 166069538
(2,6-dimethyl-1H-indol-3-yl)methanamine
CID 82411351
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-(chloromethyl)-2,6-dimethyl-1H-indole
CID 130049399
2-(3-benzyl-2-methyl-1H-indol-6-yl)-2-(4-hydroxyphenyl)-2-(4-methylphenyl)acetonitrile
CID 171781203
1-(3-ethyl-6-methyl-1H-indol-2-yl)-N-methylmethanamine
CID 84619951
6-methyl-2-phenyl-3-phenylsulfanyl-1H-indole
CID 138969708
N-benzyl-N,3,6-trimethyl-1H-indole-2-carboxamide
CID 113204974
3-benzyl-2-chloro-1H-indole
CID 12605517
3-methyl-5H-phenanthridin-6-one
CID 59877971
1-benzyl-4-methylbenzene;toluene
CID 144690555

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-1H-indole-2-thiol?
The IUPAC name of 3-benzyl-6-methyl-1H-indole-2-thiol (CID 142712718) is 3-benzyl-6-methyl-1H-indole-2-thiol.
What is the SMILES notation for 3-benzyl-6-methyl-1H-indole-2-thiol?
The canonical SMILES for 3-benzyl-6-methyl-1H-indole-2-thiol is Cc1ccc2c(Cc3ccccc3)c(S)[nH]c2c1.
What is the InChIKey of 3-benzyl-6-methyl-1H-indole-2-thiol?
The InChIKey is NLOHKQHFGABDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-7-8-13-14(16(18)17-15(13)9-11)10-12-5-3-2-4-6-12/h2-9,17-18H,10H2,1H3.
What are the key properties of 3-benzyl-6-methyl-1H-indole-2-thiol?
3-benzyl-6-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-benzyl-6-methyl-1H-indole-2-thiol is sourced from PubChem (CID 142712718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).