1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea

C20H24F3N3S — CID 4560676

IUPAC1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(C)c(C)c(CNNC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C20H24F3N3S/c1-11-12(2)14(4)18(15(5)13(11)3)10-24-26-19(27)25-17-8-6-7-16(9-17)20(21,22)23/h6-9,24H,10H2,1-5H3,(H2,25,26,27)
InChIKeyPTUIIBGMYYDMKB-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.24
Rot. Bonds4

About 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4560676) has the molecular formula C20H24F3N3S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4560676
Molecular FormulaC20H24F3N3S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1c(C)c(C)c(CNNC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C20H24F3N3S/c1-11-12(2)14(4)18(15(5)13(11)3)10-24-26-19(27)25-17-8-6-7-16(9-17)20(21,22)23/h6-9,24H,10H2,1-5H3,(H2,25,26,27)
InChIKeyPTUIIBGMYYDMKB-UHFFFAOYSA-N
XLogP5.24
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4560676) is 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1c(C)c(C)c(CNNC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1C.
What is the InChIKey of 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PTUIIBGMYYDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3S/c1-11-12(2)14(4)18(15(5)13(11)3)10-24-26-19(27)25-17-8-6-7-16(9-17)20(21,22)23/h6-9,24H,10H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 395.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentamethylphenyl)methylamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4560676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).