ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate

C14H16FN3O2S — CID 947424

IUPACethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
SMILESCCNC(=S)Nc1c(C(=O)OCC)[nH]c2ccc(F)cc12
InChIInChI=1S/C14H16FN3O2S/c1-3-16-14(21)18-11-9-7-8(15)5-6-10(9)17-12(11)13(19)20-4-2/h5-7,17H,3-4H2,1-2H3,(H2,16,18,21)
InChIKeyUWHCJAWZQBNBEH-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate

ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate (PubChem CID 947424) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
PubChem CID947424
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Nameethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
SMILESCCNC(=S)Nc1c(C(=O)OCC)[nH]c2ccc(F)cc12
InChIInChI=1S/C14H16FN3O2S/c1-3-16-14(21)18-11-9-7-8(15)5-6-10(9)17-12(11)13(19)20-4-2/h5-7,17H,3-4H2,1-2H3,(H2,16,18,21)
InChIKeyUWHCJAWZQBNBEH-UHFFFAOYSA-N
XLogP2.79
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate (CID 947424) is ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate is CCNC(=S)Nc1c(C(=O)OCC)[nH]c2ccc(F)cc12.
What is the InChIKey of ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is UWHCJAWZQBNBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-16-14(21)18-11-9-7-8(15)5-6-10(9)17-12(11)13(19)20-4-2/h5-7,17H,3-4H2,1-2H3,(H2,16,18,21).
What are the key properties of ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 947424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).