1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide

C15H16N4S — CID 114654168

IUPAC1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide
SMILESCCn1nc(Cn2cccc2C(N)=S)c2ccccc21
InChIInChI=1S/C15H16N4S/c1-2-19-13-7-4-3-6-11(13)12(17-19)10-18-9-5-8-14(18)15(16)20/h3-9H,2,10H2,1H3,(H2,16,20)
InChIKeyCCFPNCRRAFUKBN-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.54
Rot. Bonds4

About 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide

1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide (PubChem CID 114654168) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide
PubChem CID114654168
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide
SMILESCCn1nc(Cn2cccc2C(N)=S)c2ccccc21
InChIInChI=1S/C15H16N4S/c1-2-19-13-7-4-3-6-11(13)12(17-19)10-18-9-5-8-14(18)15(16)20/h3-9H,2,10H2,1H3,(H2,16,20)
InChIKeyCCFPNCRRAFUKBN-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-[(1-methylindazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107232
1-[(1-ethylindazol-3-yl)methyl]cyclopropan-1-amine
CID 66025770
2-[1-[(1-ethylindazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 136532272
5-cyclopropyl-1-[(1-ethylindazol-3-yl)methyl]triazol-4-amine
CID 79537391
2-[(1-ethylindazol-3-yl)methyl]-2-methylpropane-1,3-diol
CID 79449826
(3S)-1-[(1-ethylindazol-3-yl)methyl]pyrrolidin-3-amine
CID 113282469
1-[(1-ethylindazol-3-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103577247
1-ethyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]indazole
CID 104881355
[1-[(1-ethylindazol-3-yl)methyl]cyclopropyl]methanamine
CID 66026848
4-amino-1-(1-ethylindazol-3-yl)-4-methylpentan-2-one
CID 116581243
2-[1-[(1-ethylindazol-3-yl)methyl]imidazol-4-yl]-N-methylethanamine
CID 79972718
1-[1-[(1-methylindazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66404468

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide (CID 114654168) is 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide is CCn1nc(Cn2cccc2C(N)=S)c2ccccc21.
What is the InChIKey of 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide?
The InChIKey is CCFPNCRRAFUKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-19-13-7-4-3-6-11(13)12(17-19)10-18-9-5-8-14(18)15(16)20/h3-9H,2,10H2,1H3,(H2,16,20).
What are the key properties of 1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide?
1-[(1-ethylindazol-3-yl)methyl]pyrrole-2-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-ethylindazol-3-yl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114654168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).