1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea

C16H16FN3O2S — CID 4241730

IUPAC1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C16H16FN3O2S/c1-21-14-7-6-13(9-15(14)22-2)19-16(23)20-18-10-11-4-3-5-12(17)8-11/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyRMKPNTFHPXTRGE-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.16
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea (PubChem CID 4241730) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
PubChem CID4241730
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2cccc(F)c2)cc1OC
InChIInChI=1S/C16H16FN3O2S/c1-21-14-7-6-13(9-15(14)22-2)19-16(23)20-18-10-11-4-3-5-12(17)8-11/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyRMKPNTFHPXTRGE-UHFFFAOYSA-N
XLogP3.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.16
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-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
N-[(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693745
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea (CID 4241730) is 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea is COc1ccc(NC(=S)NN=Cc2cccc(F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea?
The InChIKey is RMKPNTFHPXTRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-21-14-7-6-13(9-15(14)22-2)19-16(23)20-18-10-11-4-3-5-12(17)8-11/h3-10H,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea has a molecular weight of 333.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 4241730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).