1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea

C21H19FN2OS — CID 53364886

IUPAC1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H19FN2OS/c1-15-19(22)8-5-9-20(15)24-21(26)23-17-10-12-18(13-11-17)25-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26)
InChIKeyGKLKXIWCWVDRET-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.52
Rot. Bonds5

About 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea

1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 53364886) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID53364886
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H19FN2OS/c1-15-19(22)8-5-9-20(15)24-21(26)23-17-10-12-18(13-11-17)25-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26)
InChIKeyGKLKXIWCWVDRET-UHFFFAOYSA-N
XLogP5.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.52
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-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1-(2,4-difluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 19648747
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 2212546
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-(4-ethoxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860109
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea (CID 53364886) is 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea is Cc1c(F)cccc1NC(=S)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is GKLKXIWCWVDRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS/c1-15-19(22)8-5-9-20(15)24-21(26)23-17-10-12-18(13-11-17)25-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,23,24,26).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea?
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 366.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 53364886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).