1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea

C18H17F3N2S — CID 54473079

IUPAC1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC=CCN(C(=S)Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2S/c1-2-3-12-23(17(24)22-15-9-5-4-6-10-15)16-11-7-8-14(13-16)18(19,20)21/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyXJQVUQMIJNYIPU-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.48
Rot. Bonds4

About 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea

1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 54473079) has the molecular formula C18H17F3N2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID54473079
Molecular FormulaC18H17F3N2S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC=CCN(C(=S)Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2S/c1-2-3-12-23(17(24)22-15-9-5-4-6-10-15)16-11-7-8-14(13-16)18(19,20)21/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyXJQVUQMIJNYIPU-UHFFFAOYSA-N
XLogP5.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
N-but-2-enyl-2,2,2-trichloro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54376750
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
1-ethyl-3-phenyl-1-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]thiourea
CID 5218719
1-ethyl-1-(3-methylphenyl)-3-phenylthiourea
CID 115577646
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 10524960
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea (CID 54473079) is 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea is CC=CCN(C(=S)Nc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XJQVUQMIJNYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2S/c1-2-3-12-23(17(24)22-15-9-5-4-6-10-15)16-11-7-8-14(13-16)18(19,20)21/h2-11,13H,12H2,1H3,(H,22,24).
What are the key properties of 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea?
1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 350.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 54473079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).