1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea

C20H19FN4OS — CID 6904833

IUPAC1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIInChI=1S/C20H19FN4OS/c1-3-22-20(27)24-23-12-16-13(2)18(25-11-5-4-6-17(16)25)19(26)14-7-9-15(21)10-8-14/h4-12H,3H2,1-2H3,(H2,22,24,27)/b23-12+
InChIKeyBJSLHHZYWDJOPV-FSJBWODESA-N
MW382.46 g/mol
LogP3.44
Rot. Bonds5

About 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea

1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea (PubChem CID 6904833) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
PubChem CID6904833
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIInChI=1S/C20H19FN4OS/c1-3-22-20(27)24-23-12-16-13(2)18(25-11-5-4-6-17(16)25)19(26)14-7-9-15(21)10-8-14/h4-12H,3H2,1-2H3,(H2,22,24,27)/b23-12+
InChIKeyBJSLHHZYWDJOPV-FSJBWODESA-N
XLogP3.44
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]carbamate
CID 2387590
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6903729
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 3269286
N-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]pyridine-3-carboxamide
CID 6905891
3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
CID 2458333
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
CID 135775153
N-[[2-methyl-3-(pyridine-4-carbonyl)indolizin-1-yl]methylideneamino]-4-nitrobenzamide
CID 2311239
(4-fluorophenyl)-[2-methyl-1-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indolizin-3-yl]methanone
CID 4638945
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 8866321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea (CID 6904833) is 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea is CCNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12.
What is the InChIKey of 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The InChIKey is BJSLHHZYWDJOPV-FSJBWODESA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-3-22-20(27)24-23-12-16-13(2)18(25-11-5-4-6-17(16)25)19(26)14-7-9-15(21)10-8-14/h4-12H,3H2,1-2H3,(H2,22,24,27)/b23-12+.
What are the key properties of 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea has a molecular weight of 382.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 6904833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).