1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea

C19H20ClF3N2S — CID 3817810

IUPAC1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20ClF3N2S/c1-18(2,3)13-5-7-14(8-6-13)25-17(26)24-11-12-4-9-16(20)15(10-12)19(21,22)23/h4-10H,11H2,1-3H3,(H2,24,25,26)
InChIKeyZFAWWXMLCYSHQL-UHFFFAOYSA-N
MW400.90 g/mol
LogP6.14
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea

1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3817810) has the molecular formula C19H20ClF3N2S and a molecular weight of 400.90 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3817810
Molecular FormulaC19H20ClF3N2S
Molecular Weight400.90 g/mol
Exact Mass400.10
IUPAC Name1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20ClF3N2S/c1-18(2,3)13-5-7-14(8-6-13)25-17(26)24-11-12-4-9-16(20)15(10-12)19(21,22)23/h4-10H,11H2,1-3H3,(H2,24,25,26)
InChIKeyZFAWWXMLCYSHQL-UHFFFAOYSA-N
XLogP6.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 56.14
H-Bond Donors ≤ 52
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-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea (CID 3817810) is 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea is CC(C)(C)c1ccc(NC(=S)NCc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is ZFAWWXMLCYSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2S/c1-18(2,3)13-5-7-14(8-6-13)25-17(26)24-11-12-4-9-16(20)15(10-12)19(21,22)23/h4-10H,11H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea?
1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 400.90 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).