1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea

C17H15ClF3N3O2S — CID 18281660

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1OC
InChIInChI=1S/C17H15ClF3N3O2S/c1-25-14-5-3-4-10(15(14)26-2)9-22-24-16(27)23-13-8-11(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3,(H2,23,24,27)/b22-9+
InChIKeyLDAIKNPYPOFNRD-LSFURLLWSA-N
MW417.84 g/mol
LogP4.70
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 18281660) has the molecular formula C17H15ClF3N3O2S and a molecular weight of 417.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID18281660
Molecular FormulaC17H15ClF3N3O2S
Molecular Weight417.84 g/mol
Exact Mass417.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1OC
InChIInChI=1S/C17H15ClF3N3O2S/c1-25-14-5-3-4-10(15(14)26-2)9-22-24-16(27)23-13-8-11(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3,(H2,23,24,27)/b22-9+
InChIKeyLDAIKNPYPOFNRD-LSFURLLWSA-N
XLogP4.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.70
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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904459
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
CID 6904471
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 18290324
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea (CID 18281660) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea is COc1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1OC.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is LDAIKNPYPOFNRD-LSFURLLWSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2S/c1-25-14-5-3-4-10(15(14)26-2)9-22-24-16(27)23-13-8-11(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3,(H2,23,24,27)/b22-9+.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 417.84 g/mol, XLogP of 4.70, 5 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)-(2,3-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 18281660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).