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

C11H14F2N2OS2 — CID 7942533

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H14F2N2OS2/c12-10(13)18-9-4-2-8(3-5-9)15-11(17)14-6-1-7-16/h2-5,10,16H,1,6-7H2,(H2,14,15,17)
InChIKeyOEQIRIBTRAWHAC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.67
Rot. Bonds6

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea (PubChem CID 7942533) has the molecular formula C11H14F2N2OS2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea
PubChem CID7942533
Molecular FormulaC11H14F2N2OS2
Molecular Weight292.38 g/mol
Exact Mass292.05
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H14F2N2OS2/c12-10(13)18-9-4-2-8(3-5-9)15-11(17)14-6-1-7-16/h2-5,10,16H,1,6-7H2,(H2,14,15,17)
InChIKeyOEQIRIBTRAWHAC-UHFFFAOYSA-N
XLogP2.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea (CID 7942533) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea is OCCCNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The InChIKey is OEQIRIBTRAWHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS2/c12-10(13)18-9-4-2-8(3-5-9)15-11(17)14-6-1-7-16/h2-5,10,16H,1,6-7H2,(H2,14,15,17).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea has a molecular weight of 292.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 7942533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).