1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide

C16H15N3S — CID 107920643

IUPAC1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
SMILESCc1cccc(Cn2ccc3cc(C(N)=S)ccc32)n1
InChIInChI=1S/C16H15N3S/c1-11-3-2-4-14(18-11)10-19-8-7-12-9-13(16(17)20)5-6-15(12)19/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyKIJKXBKSAIBHJN-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.03
Rot. Bonds3

About 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide

1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide (PubChem CID 107920643) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
PubChem CID107920643
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
SMILESCc1cccc(Cn2ccc3cc(C(N)=S)ccc32)n1
InChIInChI=1S/C16H15N3S/c1-11-3-2-4-14(18-11)10-19-8-7-12-9-13(16(17)20)5-6-15(12)19/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyKIJKXBKSAIBHJN-UHFFFAOYSA-N
XLogP3.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(6-methyl-2-pyridinyl)methyl]indole
CID 116623121
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
1-[(6-methyl-2-pyridinyl)methyl]indol-4-amine
CID 79268054
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
1-[(6-methyl-2-pyridinyl)methyl]indol-7-amine
CID 114935790
1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
CID 114016010

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide (CID 107920643) is 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide is Cc1cccc(Cn2ccc3cc(C(N)=S)ccc32)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide?
The InChIKey is KIJKXBKSAIBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-3-2-4-14(18-11)10-19-8-7-12-9-13(16(17)20)5-6-15(12)19/h2-9H,10H2,1H3,(H2,17,20).
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide?
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).