1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea

C18H20F2N2S2 — CID 4965598

IUPAC1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H20F2N2S2/c1-2-12-22(13-14-6-4-3-5-7-14)18(23)21-15-8-10-16(11-9-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H,21,23)
InChIKeyFPIKUQZNKFCULG-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.61
Rot. Bonds7

About 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea

1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea (PubChem CID 4965598) has the molecular formula C18H20F2N2S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea
PubChem CID4965598
Molecular FormulaC18H20F2N2S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Name1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H20F2N2S2/c1-2-12-22(13-14-6-4-3-5-7-14)18(23)21-15-8-10-16(11-9-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H,21,23)
InChIKeyFPIKUQZNKFCULG-UHFFFAOYSA-N
XLogP5.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea?
The IUPAC name of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea (CID 4965598) is 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea.
What is the SMILES notation for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea?
The canonical SMILES for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea is CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea?
The InChIKey is FPIKUQZNKFCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S2/c1-2-12-22(13-14-6-4-3-5-7-14)18(23)21-15-8-10-16(11-9-15)24-17(19)20/h3-11,17H,2,12-13H2,1H3,(H,21,23).
What are the key properties of 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea?
1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea has a molecular weight of 366.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea is sourced from PubChem (CID 4965598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).