1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea

C16H16BrN3O2S — CID 9256691

IUPAC1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H16BrN3O2S/c1-21-13-5-3-4-12(9-13)19-16(23)20-18-10-11-6-7-15(22-2)14(17)8-11/h3-10H,1-2H3,(H2,19,20,23)/b18-10-
InChIKeyNFBASHQTJIFQCB-ZDLGFXPLSA-N
MW394.29 g/mol
LogP3.79
Rot. Bonds5

About 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea

1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 9256691) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
PubChem CID9256691
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H16BrN3O2S/c1-21-13-5-3-4-12(9-13)19-16(23)20-18-10-11-6-7-15(22-2)14(17)8-11/h3-10H,1-2H3,(H2,19,20,23)/b18-10-
InChIKeyNFBASHQTJIFQCB-ZDLGFXPLSA-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-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
2-[2-methoxy-4-[(Z)-[(3-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7965917
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256473
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea (CID 9256691) is 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N/N=C\c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is NFBASHQTJIFQCB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-21-13-5-3-4-12(9-13)19-16(23)20-18-10-11-6-7-15(22-2)14(17)8-11/h3-10H,1-2H3,(H2,19,20,23)/b18-10-.
What are the key properties of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)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-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 9256691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).