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

C16H16FN3O2S — CID 2725195

IUPAC1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H16FN3O2S/c1-21-14-8-3-11(9-15(14)22-2)10-18-20-16(23)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyNMSFYUMYAJNDEA-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.16
Rot. Bonds5

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

1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 2725195) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID2725195
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H16FN3O2S/c1-21-14-8-3-11(9-15(14)22-2)10-18-20-16(23)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyNMSFYUMYAJNDEA-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

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
(2E)-2-{3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6880341
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 9689922
2-{4-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenoxy}-N-(4-methylphenyl)acetamide
CID 6874331
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
1-[[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135455143
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 750833
1,3-Benzodioxole-5-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875631
4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 2725195) is 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is COc1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is NMSFYUMYAJNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-21-14-8-3-11(9-15(14)22-2)10-18-20-16(23)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)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)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2725195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).