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

C17H14ClF3N2S — CID 14677399

IUPAC3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC=CCN(C(=S)Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N2S/c1-2-9-23(15-8-3-5-12(10-15)17(19,20)21)16(24)22-14-7-4-6-13(18)11-14/h2-8,10-11H,1,9H2,(H,22,24)
InChIKeyNPLQUNZUBINVKJ-UHFFFAOYSA-N
MW370.83 g/mol
LogP5.75
Rot. Bonds4

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

3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 14677399) has the molecular formula C17H14ClF3N2S and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID14677399
Molecular FormulaC17H14ClF3N2S
Molecular Weight370.83 g/mol
Exact Mass370.05
IUPAC Name3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESC=CCN(C(=S)Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N2S/c1-2-9-23(15-8-3-5-12(10-15)17(19,20)21)16(24)22-14-7-4-6-13(18)11-14/h2-8,10-11H,1,9H2,(H,22,24)
InChIKeyNPLQUNZUBINVKJ-UHFFFAOYSA-N
XLogP5.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.75
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 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea (CID 14677399) is 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea is C=CCN(C(=S)Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NPLQUNZUBINVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2S/c1-2-9-23(15-8-3-5-12(10-15)17(19,20)21)16(24)22-14-7-4-6-13(18)11-14/h2-8,10-11H,1,9H2,(H,22,24).
What are the key properties of 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea?
3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 370.83 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 14677399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).