1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea

C17H18F2N2S2 — CID 2443283

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCc2ccccc2)cc1
InChIInChI=1S/C17H18F2N2S2/c18-16(19)23-15-10-8-14(9-11-15)21-17(22)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H2,20,21,22)
InChIKeyOEWDZGRMDUIXNI-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.92
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea (PubChem CID 2443283) has the molecular formula C17H18F2N2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea
PubChem CID2443283
Molecular FormulaC17H18F2N2S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCCCc2ccccc2)cc1
InChIInChI=1S/C17H18F2N2S2/c18-16(19)23-15-10-8-14(9-11-15)21-17(22)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H2,20,21,22)
InChIKeyOEWDZGRMDUIXNI-UHFFFAOYSA-N
XLogP4.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea (CID 2443283) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea is FC(F)Sc1ccc(NC(=S)NCCCc2ccccc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea?
The InChIKey is OEWDZGRMDUIXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2S2/c18-16(19)23-15-10-8-14(9-11-15)21-17(22)20-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H2,20,21,22).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea has a molecular weight of 352.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 2443283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).