1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide

C16H15N3S — CID 107919437

IUPAC1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
SMILESCc1cncc(Cn2ccc3c(C(N)=S)cccc32)c1
InChIInChI=1S/C16H15N3S/c1-11-7-12(9-18-8-11)10-19-6-5-13-14(16(17)20)3-2-4-15(13)19/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyIYGPUZNQFYWHBS-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.03
Rot. Bonds3

About 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide

1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide (PubChem CID 107919437) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
PubChem CID107919437
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
SMILESCc1cncc(Cn2ccc3c(C(N)=S)cccc32)c1
InChIInChI=1S/C16H15N3S/c1-11-7-12(9-18-8-11)10-19-6-5-13-14(16(17)20)3-2-4-15(13)19/h2-9H,10H2,1H3,(H2,17,20)
InChIKeyIYGPUZNQFYWHBS-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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide (CID 107919437) is 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide is Cc1cncc(Cn2ccc3c(C(N)=S)cccc32)c1.
What is the InChIKey of 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide?
The InChIKey is IYGPUZNQFYWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-7-12(9-18-8-11)10-19-6-5-13-14(16(17)20)3-2-4-15(13)19/h2-9H,10H2,1H3,(H2,17,20).
What are the key properties of 1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide?
1-[(5-methyl-3-pyridinyl)methyl]indole-4-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-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).