1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea

C16H14F2N2O2S — CID 17284899

IUPAC1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10(21)11-6-8-12(9-7-11)19-16(23)20-13-4-2-3-5-14(13)22-15(17)18/h2-9,15H,1H3,(H2,19,20,23)
InChIKeyMOWOCFLXRNLPMN-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.30
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea

1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 17284899) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID17284899
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10(21)11-6-8-12(9-7-11)19-16(23)20-13-4-2-3-5-14(13)22-15(17)18/h2-9,15H,1H3,(H2,19,20,23)
InChIKeyMOWOCFLXRNLPMN-UHFFFAOYSA-N
XLogP4.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.30
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-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 3680959
1-[4-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
4-(4-acetylphenoxy)-N-[2-(difluoromethoxy)phenyl]butanamide
CID 7941418
1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2384385
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22778050
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
N-[2-(difluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 953096

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea (CID 17284899) is 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2ccccc2OC(F)F)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is MOWOCFLXRNLPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-10(21)11-6-8-12(9-7-11)19-16(23)20-13-4-2-3-5-14(13)22-15(17)18/h2-9,15H,1H3,(H2,19,20,23).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea?
1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 336.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 17284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).