1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

C17H17F2N3O3S — CID 6255067

IUPAC1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C17H17F2N3O3S/c1-23-14-8-5-12(9-15(14)24-2)21-17(26)22-20-10-11-3-6-13(7-4-11)25-16(18)19/h3-10,16H,1-2H3,(H2,21,22,26)/b20-10-
InChIKeyVDGRWAWWGWQAQB-JMIUGGIZSA-N
MW381.40 g/mol
LogP3.63
Rot. Bonds7

About 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea

1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 6255067) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID6255067
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C17H17F2N3O3S/c1-23-14-8-5-12(9-15(14)24-2)21-17(26)22-20-10-11-3-6-13(7-4-11)25-16(18)19/h3-10,16H,1-2H3,(H2,21,22,26)/b20-10-
InChIKeyVDGRWAWWGWQAQB-JMIUGGIZSA-N
XLogP3.63
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256473
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 18226944

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 6255067) is 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C\c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is VDGRWAWWGWQAQB-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-23-14-8-5-12(9-15(14)24-2)21-17(26)22-20-10-11-3-6-13(7-4-11)25-16(18)19/h3-10,16H,1-2H3,(H2,21,22,26)/b20-10-.
What are the key properties of 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 381.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 6255067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).