1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

C16H17FN2OS — CID 886944

IUPAC1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C16H17FN2OS/c1-20-15-7-5-12(6-8-15)9-10-18-16(21)19-14-4-2-3-13(17)11-14/h2-8,11H,9-10H2,1H3,(H2,18,19,21)
InChIKeyDLUUUHFRCVEWEH-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 886944) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID886944
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C16H17FN2OS/c1-20-15-7-5-12(6-8-15)9-10-18-16(21)19-14-4-2-3-13(17)11-14/h2-8,11H,9-10H2,1H3,(H2,18,19,21)
InChIKeyDLUUUHFRCVEWEH-UHFFFAOYSA-N
XLogP3.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075967
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
N-(3-fluorophenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109236961
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 886944) is 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is DLUUUHFRCVEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-20-15-7-5-12(6-8-15)9-10-18-16(21)19-14-4-2-3-13(17)11-14/h2-8,11H,9-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 304.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 886944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).