3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C22H22FN3OS — CID 3648382

IUPAC3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-27-20-11-9-19(10-12-20)25-22(28)26(15-17-6-5-13-24-14-17)16-18-7-3-4-8-21(18)23/h3-14H,2,15-16H2,1H3,(H,25,28)
InChIKeyNGPMYWIMXNLQKE-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.02
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3648382) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3648382
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-27-20-11-9-19(10-12-20)25-22(28)26(15-17-6-5-13-24-14-17)16-18-7-3-4-8-21(18)23/h3-14H,2,15-16H2,1H3,(H,25,28)
InChIKeyNGPMYWIMXNLQKE-UHFFFAOYSA-N
XLogP5.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3648382) is 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccc2F)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is NGPMYWIMXNLQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-2-27-20-11-9-19(10-12-20)25-22(28)26(15-17-6-5-13-24-14-17)16-18-7-3-4-8-21(18)23/h3-14H,2,15-16H2,1H3,(H,25,28).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 395.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).