1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea

C11H14F2N2OS2 — CID 8615050

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea
SMILESC[C@@H](O)CNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H14F2N2OS2/c1-7(16)6-14-11(17)15-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m1/s1
InChIKeyWGFLHFZHPCKPJY-SSDOTTSWSA-N
MW292.38 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea (PubChem CID 8615050) has the molecular formula C11H14F2N2OS2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea
PubChem CID8615050
Molecular FormulaC11H14F2N2OS2
Molecular Weight292.38 g/mol
Exact Mass292.05
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea
SMILESC[C@@H](O)CNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H14F2N2OS2/c1-7(16)6-14-11(17)15-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m1/s1
InChIKeyWGFLHFZHPCKPJY-SSDOTTSWSA-N
XLogP2.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea (CID 8615050) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea is C[C@@H](O)CNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The InChIKey is WGFLHFZHPCKPJY-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14F2N2OS2/c1-7(16)6-14-11(17)15-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10,16H,6H2,1H3,(H2,14,15,17)/t7-/m1/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea has a molecular weight of 292.38 g/mol, XLogP of 2.67, 5 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-[(2R)-2-hydroxypropyl]thiourea is sourced from PubChem (CID 8615050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).