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

C20H24F3N3S — CID 4969491

IUPAC1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3S/c1-25(2)12-7-13-26(15-16-8-4-3-5-9-16)19(27)24-18-11-6-10-17(14-18)20(21,22)23/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyRGERENBIMAVPHU-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.86
Rot. Bonds7

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

1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4969491) has the molecular formula C20H24F3N3S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4969491
Molecular FormulaC20H24F3N3S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3S/c1-25(2)12-7-13-26(15-16-8-4-3-5-9-16)19(27)24-18-11-6-10-17(14-18)20(21,22)23/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyRGERENBIMAVPHU-UHFFFAOYSA-N
XLogP4.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.86
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-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4969491) is 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CN(C)CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RGERENBIMAVPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3S/c1-25(2)12-7-13-26(15-16-8-4-3-5-9-16)19(27)24-18-11-6-10-17(14-18)20(21,22)23/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 395.49 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[3-(dimethylamino)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).