1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

C18H20ClFN2OS — CID 100615226

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2OS/c1-2-23-17-8-4-3-6-13(17)7-5-11-21-18(24)22-14-9-10-16(20)15(19)12-14/h3-4,6,8-10,12H,2,5,7,11H2,1H3,(H2,21,22,24)
InChIKeyYKCNEIKZZHWAFT-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.80
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (PubChem CID 100615226) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
PubChem CID100615226
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccccc1CCCNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2OS/c1-2-23-17-8-4-3-6-13(17)7-5-11-21-18(24)22-14-9-10-16(20)15(19)12-14/h3-4,6,8-10,12H,2,5,7,11H2,1H3,(H2,21,22,24)
InChIKeyYKCNEIKZZHWAFT-UHFFFAOYSA-N
XLogP4.80
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.80
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-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
CID 100614954
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-(3-chloro-4-methylphenyl)-3-[2-(2-ethoxyphenyl)ethyl]urea
CID 5221281
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (CID 100615226) is 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is CCOc1ccccc1CCCNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The InChIKey is YKCNEIKZZHWAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-2-23-17-8-4-3-6-13(17)7-5-11-21-18(24)22-14-9-10-16(20)15(19)12-14/h3-4,6,8-10,12H,2,5,7,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea has a molecular weight of 366.89 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100615226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).