1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea

C18H21FN2OS — CID 100614954

IUPAC1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H21FN2OS/c1-2-22-17-12-6-3-8-14(17)9-7-13-20-18(23)21-16-11-5-4-10-15(16)19/h3-6,8,10-12H,2,7,9,13H2,1H3,(H2,20,21,23)
InChIKeyUERVPPHPUFFFHR-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.14
Rot. Bonds7

About 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea

1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea (PubChem CID 100614954) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
PubChem CID100614954
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H21FN2OS/c1-2-22-17-12-6-3-8-14(17)9-7-13-20-18(23)21-16-11-5-4-10-15(16)19/h3-6,8,10-12H,2,7,9,13H2,1H3,(H2,20,21,23)
InChIKeyUERVPPHPUFFFHR-UHFFFAOYSA-N
XLogP4.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-[3-(2-ethoxyphenyl)propyl]-3-(2-methoxyphenyl)urea
CID 100747319
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea (CID 100614954) is 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea is CCOc1ccccc1CCCNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is UERVPPHPUFFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-2-22-17-12-6-3-8-14(17)9-7-13-20-18(23)21-16-11-5-4-10-15(16)19/h3-6,8,10-12H,2,7,9,13H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea?
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 332.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 100614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).