1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea

C18H13F3N2OS — CID 19680322

IUPAC1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)24-14-10-8-13(9-11-14)22-17(25)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,22,23,25)
InChIKeyHNFWNJIPWPSPOC-UHFFFAOYSA-N
MW362.38 g/mol
LogP5.55
Rot. Bonds3

About 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea

1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 19680322) has the molecular formula C18H13F3N2OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID19680322
Molecular FormulaC18H13F3N2OS
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)24-14-10-8-13(9-11-14)22-17(25)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,22,23,25)
InChIKeyHNFWNJIPWPSPOC-UHFFFAOYSA-N
XLogP5.55
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 55.55
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-naphthalen-1-yl-3-phenylthiourea
CID 828128
2-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4844198
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
2-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18277342
1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea
CID 126212523
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 19680322) is 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1ccc(NC(=S)Nc2cccc3ccccc23)cc1.
What is the InChIKey of 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is HNFWNJIPWPSPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2OS/c19-18(20,21)24-14-10-8-13(9-11-14)22-17(25)23-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,22,23,25).
What are the key properties of 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 362.38 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19680322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).