1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea

C17H18F2N2O2S — CID 9238435

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCCCOc2ccccc2)cc1
InChIInChI=1S/C17H18F2N2O2S/c18-16(19)23-15-9-7-13(8-10-15)21-17(24)20-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10,16H,4,11-12H2,(H2,20,21,24)
InChIKeyQMEYQUWTVLZXJS-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.04
Rot. Bonds8

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

1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea (PubChem CID 9238435) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
PubChem CID9238435
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCCCOc2ccccc2)cc1
InChIInChI=1S/C17H18F2N2O2S/c18-16(19)23-15-9-7-13(8-10-15)21-17(24)20-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10,16H,4,11-12H2,(H2,20,21,24)
InChIKeyQMEYQUWTVLZXJS-UHFFFAOYSA-N
XLogP4.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
N-[4-(difluoromethoxy)phenyl]-4-phenoxybutanamide
CID 112793225
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)urea
CID 59649482
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea (CID 9238435) is 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea is FC(F)Oc1ccc(NC(=S)NCCCOc2ccccc2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea?
The InChIKey is QMEYQUWTVLZXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c18-16(19)23-15-9-7-13(8-10-15)21-17(24)20-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10,16H,4,11-12H2,(H2,20,21,24).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea?
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea has a molecular weight of 352.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea is sourced from PubChem (CID 9238435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).