1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea

C25H21F3N4O2S2 — CID 146521514

IUPAC1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2sc(Oc3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C25H21F3N4O2S2/c1-15(2)19-5-3-4-6-20(19)30-23(35)32-29-14-16-7-12-22-21(13-16)31-24(36-22)33-17-8-10-18(11-9-17)34-25(26,27)28/h3-15H,1-2H3,(H2,30,32,35)/b29-14+
InChIKeyZSBITODOBYNERA-IPPBACCNSA-N
MW530.60 g/mol
LogP7.43
Rot. Bonds7

About 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea

1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea (PubChem CID 146521514) has the molecular formula C25H21F3N4O2S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
PubChem CID146521514
Molecular FormulaC25H21F3N4O2S2
Molecular Weight530.60 g/mol
Exact Mass530.11
IUPAC Name1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc2sc(Oc3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C25H21F3N4O2S2/c1-15(2)19-5-3-4-6-20(19)30-23(35)32-29-14-16-7-12-22-21(13-16)31-24(36-22)33-17-8-10-18(11-9-17)34-25(26,27)28/h3-15H,1-2H3,(H2,30,32,35)/b29-14+
InChIKeyZSBITODOBYNERA-IPPBACCNSA-N
XLogP7.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea (CID 146521514) is 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea is CC(C)c1ccccc1NC(=S)N/N=C/c1ccc2sc(Oc3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea?
The InChIKey is ZSBITODOBYNERA-IPPBACCNSA-N. The full InChI is InChI=1S/C25H21F3N4O2S2/c1-15(2)19-5-3-4-6-20(19)30-23(35)32-29-14-16-7-12-22-21(13-16)31-24(36-22)33-17-8-10-18(11-9-17)34-25(26,27)28/h3-15H,1-2H3,(H2,30,32,35)/b29-14+.
What are the key properties of 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea?
1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea has a molecular weight of 530.60 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea is sourced from PubChem (CID 146521514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).