1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea

C18H19F3N2S — CID 2442715

IUPAC1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2S/c1-2-11-23(13-14-7-4-3-5-8-14)17(24)22-16-10-6-9-15(12-16)18(19,20)21/h3-10,12H,2,11,13H2,1H3,(H,22,24)
InChIKeyBCUDSADGAFNFMY-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.31
Rot. Bonds5

About 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea

1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2442715) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2442715
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2S/c1-2-11-23(13-14-7-4-3-5-8-14)17(24)22-16-10-6-9-15(12-16)18(19,20)21/h3-10,12H,2,11,13H2,1H3,(H,22,24)
InChIKeyBCUDSADGAFNFMY-UHFFFAOYSA-N
XLogP5.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2442715) is 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea is CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BCUDSADGAFNFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-2-11-23(13-14-7-4-3-5-8-14)17(24)22-16-10-6-9-15(12-16)18(19,20)21/h3-10,12H,2,11,13H2,1H3,(H,22,24).
What are the key properties of 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 352.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).