1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea

C16H16F2N2OS — CID 843573

IUPAC1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea
SMILESFC(F)Oc1ccccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16F2N2OS/c17-15(18)21-14-9-5-4-8-13(14)20-16(22)19-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H2,19,20,22)
InChIKeyASRYLQXOZGVHOZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.82
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea

1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea (PubChem CID 843573) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea
PubChem CID843573
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea
SMILESFC(F)Oc1ccccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H16F2N2OS/c17-15(18)21-14-9-5-4-8-13(14)20-16(22)19-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H2,19,20,22)
InChIKeyASRYLQXOZGVHOZ-UHFFFAOYSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.82
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

3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 737540
N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
N-bicyclo[2.2.1]hept-2-yl-N'-(2-methoxyphenyl)thiourea
CID 2809357
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
[2-(Trifluoromethoxy)phenyl]thiourea
CID 2732749
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea (CID 843573) is 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea is FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is ASRYLQXOZGVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c17-15(18)21-14-9-5-4-8-13(14)20-16(22)19-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H2,19,20,22).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea?
1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 322.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 843573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).