1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea

C25H20F3N5O2S — CID 50898359

IUPAC1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)cc1
InChIInChI=1S/C25H20F3N5O2S/c1-34-21-10-6-19(7-11-21)31-24(36)32-30-14-17-2-4-18(5-3-17)23-15-33(16-29-23)20-8-12-22(13-9-20)35-25(26,27)28/h2-16H,1H3,(H2,31,32,36)/b30-14+
InChIKeyGRENMONRIMRGIB-AMVVHIIESA-N
MW511.53 g/mol
LogP5.77
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea

1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea (PubChem CID 50898359) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea
PubChem CID50898359
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)cc1
InChIInChI=1S/C25H20F3N5O2S/c1-34-21-10-6-19(7-11-21)31-24(36)32-30-14-17-2-4-18(5-3-17)23-15-33(16-29-23)20-8-12-22(13-9-20)35-25(26,27)28/h2-16H,1H3,(H2,31,32,36)/b30-14+
InChIKeyGRENMONRIMRGIB-AMVVHIIESA-N
XLogP5.77
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.77
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-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea (CID 50898359) is 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea?
The InChIKey is GRENMONRIMRGIB-AMVVHIIESA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-34-21-10-6-19(7-11-21)31-24(36)32-30-14-17-2-4-18(5-3-17)23-15-33(16-29-23)20-8-12-22(13-9-20)35-25(26,27)28/h2-16H,1H3,(H2,31,32,36)/b30-14+.
What are the key properties of 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea?
1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea has a molecular weight of 511.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 50898359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).