1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea

C18H16ClF3N2S — CID 14677386

IUPAC1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C=C/CN(C(=S)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2S/c1-2-3-11-24(16-6-4-5-13(12-16)18(20,21)22)17(25)23-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,23,25)/b3-2+
InChIKeyJOFFAZBRRIJMKA-NSCUHMNNSA-N
MW384.85 g/mol
LogP6.14
Rot. Bonds4

About 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea

1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 14677386) has the molecular formula C18H16ClF3N2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID14677386
Molecular FormulaC18H16ClF3N2S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC Name1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C=C/CN(C(=S)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2S/c1-2-3-11-24(16-6-4-5-13(12-16)18(20,21)22)17(25)23-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,23,25)/b3-2+
InChIKeyJOFFAZBRRIJMKA-NSCUHMNNSA-N
XLogP6.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.85
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea (CID 14677386) is 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea is C/C=C/CN(C(=S)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JOFFAZBRRIJMKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H16ClF3N2S/c1-2-3-11-24(16-6-4-5-13(12-16)18(20,21)22)17(25)23-15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,23,25)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.85 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 14677386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).