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

C15H15FN2OS — CID 53488470

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C)c2)cc1F
InChIInChI=1S/C15H15FN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20)
InChIKeySHHABKAJVFINMQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.95
Rot. Bonds3

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

1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea (PubChem CID 53488470) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
PubChem CID53488470
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(C)c2)cc1F
InChIInChI=1S/C15H15FN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20)
InChIKeySHHABKAJVFINMQ-UHFFFAOYSA-N
XLogP3.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.95
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-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364726
1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364769
1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53488476
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
N-(3-fluoro-4-methoxyphenyl)-2,6-dimethoxybenzamide
CID 110776470
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea (CID 53488470) is 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea is COc1ccc(NC(=S)Nc2cccc(C)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is SHHABKAJVFINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-10-4-3-5-11(8-10)17-15(20)18-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea?
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 290.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 53488470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).