1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

C16H15BrFN3O2S — CID 162676898

IUPAC1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C16H15BrFN3O2S/c1-22-14-8-10(7-13(17)15(14)23-2)9-19-21-16(24)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,24)/b19-9+
InChIKeySASDKQDCSBRFFJ-DJKKODMXSA-N
MW412.28 g/mol
LogP3.93
Rot. Bonds5

About 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 162676898) has the molecular formula C16H15BrFN3O2S and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID162676898
Molecular FormulaC16H15BrFN3O2S
Molecular Weight412.28 g/mol
Exact Mass411.01
IUPAC Name1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C16H15BrFN3O2S/c1-22-14-8-10(7-13(17)15(14)23-2)9-19-21-16(24)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,24)/b19-9+
InChIKeySASDKQDCSBRFFJ-DJKKODMXSA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.93
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-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
3,4,5-Trimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7575253
1-[(3,4-Dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 2725195
1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
CID 56971227
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
CID 56971462
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 162665998
1-[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 162673151
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
Hydrazinecarbothioamide, N-((3-bromo-4-methoxyphenyl)methyl)-2-((4-(diethylamino)phenyl)methylene)-
CID 9588981
3,4-Dimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7636941
[4-[[(4-Fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2725362
[4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 5881991

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 162676898) is 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)cc(Br)c1OC.
What is the InChIKey of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is SASDKQDCSBRFFJ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15BrFN3O2S/c1-22-14-8-10(7-13(17)15(14)23-2)9-19-21-16(24)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,24)/b19-9+.
What are the key properties of 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 412.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 162676898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).