1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

C20H22ClF3N2S — CID 100746688

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C(C)C)c(C)c1
InChIInChI=1S/C20H22ClF3N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)26-19(27)25-14-6-8-17(21)16(10-14)20(22,23)24/h5-11,18H,1-4H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyBDTSLFNAXXGKPP-GOSISDBHSA-N
MW414.92 g/mol
LogP6.66
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (PubChem CID 100746688) has the molecular formula C20H22ClF3N2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
PubChem CID100746688
Molecular FormulaC20H22ClF3N2S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C(C)C)c(C)c1
InChIInChI=1S/C20H22ClF3N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)26-19(27)25-14-6-8-17(21)16(10-14)20(22,23)24/h5-11,18H,1-4H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyBDTSLFNAXXGKPP-GOSISDBHSA-N
XLogP6.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (CID 100746688) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is Cc1ccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)C(C)C)c(C)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The InChIKey is BDTSLFNAXXGKPP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22ClF3N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)26-19(27)25-14-6-8-17(21)16(10-14)20(22,23)24/h5-11,18H,1-4H3,(H2,25,26,27)/t18-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea has a molecular weight of 414.92 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is sourced from PubChem (CID 100746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).