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

C16H16BrN3O2S — CID 4592343

IUPAC1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H16BrN3O2S/c1-21-14-8-7-13(9-15(14)22-2)19-16(23)20-18-10-11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyJERJRJNUISYVNH-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.79
Rot. Bonds5

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

1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 4592343) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID4592343
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H16BrN3O2S/c1-21-14-8-7-13(9-15(14)22-2)19-16(23)20-18-10-11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyJERJRJNUISYVNH-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.79
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-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea (CID 4592343) is 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NN=Cc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is JERJRJNUISYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-21-14-8-7-13(9-15(14)22-2)19-16(23)20-18-10-11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H2,19,20,23).
What are the key properties of 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 394.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 4592343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).