1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea

C16H17FN2OS — CID 53364726

IUPAC1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCCc1cccc(NC(=S)Nc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-3-11-5-4-6-12(9-11)18-16(21)19-13-7-8-15(20-2)14(17)10-13/h4-10H,3H2,1-2H3,(H2,18,19,21)
InChIKeyCMXMUOVGYLEKFT-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.21
Rot. Bonds4

About 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea

1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea (PubChem CID 53364726) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
PubChem CID53364726
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCCc1cccc(NC(=S)Nc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-3-11-5-4-6-12(9-11)18-16(21)19-13-7-8-15(20-2)14(17)10-13/h4-10H,3H2,1-2H3,(H2,18,19,21)
InChIKeyCMXMUOVGYLEKFT-UHFFFAOYSA-N
XLogP4.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.21
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-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53488476
1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364769
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-(3-ethylphenyl)acetamide
CID 18191552
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
N-(3-fluoro-4-methoxyphenyl)-2,6-dimethoxybenzamide
CID 110776470
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
3-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 43380515
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
N-[3-[(3-ethylphenyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 17404307
3-(3-aminophenyl)-N-(3-fluoro-4-methoxyphenyl)propanamide
CID 43381050
N-[(3-acetamidophenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 39573373

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The IUPAC name of 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea (CID 53364726) is 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea is CCc1cccc(NC(=S)Nc2ccc(OC)c(F)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The InChIKey is CMXMUOVGYLEKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-3-11-5-4-6-12(9-11)18-16(21)19-13-7-8-15(20-2)14(17)10-13/h4-10H,3H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea has a molecular weight of 304.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea is sourced from PubChem (CID 53364726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).