1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione

C15H14N2S — CID 50742560

IUPAC1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione
SMILESCc1ccccc1Cn1ccc2c(=S)[nH]ccc21
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-12(11)10-17-9-7-13-14(17)6-8-16-15(13)18/h2-9H,10H2,1H3,(H,16,18)
InChIKeyHAHSYMNSUHFLJX-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.06
Rot. Bonds2

About 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione

1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione (PubChem CID 50742560) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione
PubChem CID50742560
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione
SMILESCc1ccccc1Cn1ccc2c(=S)[nH]ccc21
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-12(11)10-17-9-7-13-14(17)6-8-16-15(13)18/h2-9H,10H2,1H3,(H,16,18)
InChIKeyHAHSYMNSUHFLJX-UHFFFAOYSA-N
XLogP4.06
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
CID 50996739
1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
CID 785054
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
CID 114761203
4-(indol-1-ylmethyl)-3-methyl-1H-indole
CID 143531682
1-[(2-methoxy-5-methylphenyl)methyl]-4-methylindole
CID 116620241
2,3,4-trimethyl-1-[(2-methylphenyl)methyl]pyrrole
CID 63926468
[1-[(4-fluoro-2-methylphenyl)methyl]indol-4-yl]methanamine
CID 114346645
4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014
4-methoxy-3-[(4-methylindol-1-yl)methyl]aniline
CID 43341860

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione?
The IUPAC name of 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione (CID 50742560) is 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione is Cc1ccccc1Cn1ccc2c(=S)[nH]ccc21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione?
The InChIKey is HAHSYMNSUHFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-4-2-3-5-12(11)10-17-9-7-13-14(17)6-8-16-15(13)18/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione?
1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione has a molecular weight of 254.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione is sourced from PubChem (CID 50742560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).