1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea

C23H19ClF3N3O2S — CID 6904459

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClF3N3O2S/c1-31-20-10-7-16(11-21(20)32-14-15-5-3-2-4-6-15)13-28-30-22(33)29-19-12-17(23(25,26)27)8-9-18(19)24/h2-13H,14H2,1H3,(H2,29,30,33)/b28-13+
InChIKeyGKGLMBVHUSSJEE-XODNFHPESA-N
MW493.94 g/mol
LogP6.27
Rot. Bonds7

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 6904459) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID6904459
Molecular FormulaC23H19ClF3N3O2S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCc1ccccc1
InChIInChI=1S/C23H19ClF3N3O2S/c1-31-20-10-7-16(11-21(20)32-14-15-5-3-2-4-6-15)13-28-30-22(33)29-19-12-17(23(25,26)27)8-9-18(19)24/h2-13H,14H2,1H3,(H2,29,30,33)/b28-13+
InChIKeyGKGLMBVHUSSJEE-XODNFHPESA-N
XLogP6.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
CID 6904471
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841858
[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168534106
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 4670220

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea (CID 6904459) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OCc1ccccc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is GKGLMBVHUSSJEE-XODNFHPESA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S/c1-31-20-10-7-16(11-21(20)32-14-15-5-3-2-4-6-15)13-28-30-22(33)29-19-12-17(23(25,26)27)8-9-18(19)24/h2-13H,14H2,1H3,(H2,29,30,33)/b28-13+.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 493.94 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).