1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide

C15H16N4S — CID 107920654

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
SMILESCCn1cc(Cn2ccc3cc(C(N)=S)ccc32)cn1
InChIInChI=1S/C15H16N4S/c1-2-19-10-11(8-17-19)9-18-6-5-12-7-13(15(16)20)3-4-14(12)18/h3-8,10H,2,9H2,1H3,(H2,16,20)
InChIKeyJQGUYLIDGVUHBT-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.54
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide

1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide (PubChem CID 107920654) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
PubChem CID107920654
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
SMILESCCn1cc(Cn2ccc3cc(C(N)=S)ccc32)cn1
InChIInChI=1S/C15H16N4S/c1-2-19-10-11(8-17-19)9-18-6-5-12-7-13(15(16)20)3-4-14(12)18/h3-8,10H,2,9H2,1H3,(H2,16,20)
InChIKeyJQGUYLIDGVUHBT-UHFFFAOYSA-N
XLogP2.54
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]indol-5-amine
CID 62125660
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017900
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboximidamide
CID 107917531
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide (CID 107920654) is 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide is CCn1cc(Cn2ccc3cc(C(N)=S)ccc32)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide?
The InChIKey is JQGUYLIDGVUHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-19-10-11(8-17-19)9-18-6-5-12-7-13(15(16)20)3-4-14(12)18/h3-8,10H,2,9H2,1H3,(H2,16,20).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide?
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide has a molecular weight of 284.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).