1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea

C15H12F4N2OS — CID 2210452

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C15H12F4N2OS/c1-22-11-5-3-10(4-6-11)20-14(23)21-13-8-9(15(17,18)19)2-7-12(13)16/h2-8H,1H3,(H2,20,21,23)
InChIKeyHWDYHNAXMYYVSD-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.66
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 2210452) has the molecular formula C15H12F4N2OS and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea
PubChem CID2210452
Molecular FormulaC15H12F4N2OS
Molecular Weight344.33 g/mol
Exact Mass344.06
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C15H12F4N2OS/c1-22-11-5-3-10(4-6-11)20-14(23)21-13-8-9(15(17,18)19)2-7-12(13)16/h2-8H,1H3,(H2,20,21,23)
InChIKeyHWDYHNAXMYYVSD-UHFFFAOYSA-N
XLogP4.66
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.66
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

N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
4-Thioureidoanisole
CID 667549
N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
1-(4-(Trifluoromethoxy)phenyl)-2-thiourea
CID 2777352
3-(4-methoxyphenyl)quinazoline-2,4(1H,3H)-dithione
CID 3647024
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(4-Methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 971336
1-Methyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 971826
Benzenecarbothioamide, N-(4-methoxyphenyl)-
CID 805406
N-(4-(Phenylmethoxy)phenyl)hydrazinecarbothioamide
CID 2747162

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea (CID 2210452) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is HWDYHNAXMYYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2OS/c1-22-11-5-3-10(4-6-11)20-14(23)21-13-8-9(15(17,18)19)2-7-12(13)16/h2-8H,1H3,(H2,20,21,23).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 344.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 2210452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).