1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

C15H10F3N3OS — CID 53488782

IUPAC1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESN#Cc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)22-13-6-2-5-12(8-13)21-14(23)20-11-4-1-3-10(7-11)9-19/h1-8H,(H2,20,21,23)
InChIKeySSTZMPXDZHXRGV-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.27
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea

1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 53488782) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID53488782
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESN#Cc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)22-13-6-2-5-12(8-13)21-14(23)20-11-4-1-3-10(7-11)9-19/h1-8H,(H2,20,21,23)
InChIKeySSTZMPXDZHXRGV-UHFFFAOYSA-N
XLogP4.27
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
3-(4-cyanophenyl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034874
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 53488782) is 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is N#Cc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is SSTZMPXDZHXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)22-13-6-2-5-12(8-13)21-14(23)20-11-4-1-3-10(7-11)9-19/h1-8H,(H2,20,21,23).
What are the key properties of 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 337.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 53488782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).