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

C16H16BrN3O2S — CID 135804048

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(O)cc2)cc1Br
InChIInChI=1S/C16H16BrN3O2S/c1-22-15-7-4-12(8-14(15)17)9-18-16(23)20-19-10-11-2-5-13(21)6-3-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10-
InChIKeyQCCIXHCUOVTARW-GRSHGNNSSA-N
MW394.29 g/mol
LogP3.16
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135804048) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135804048
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(O)cc2)cc1Br
InChIInChI=1S/C16H16BrN3O2S/c1-22-15-7-4-12(8-14(15)17)9-18-16(23)20-19-10-11-2-5-13(21)6-3-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10-
InChIKeyQCCIXHCUOVTARW-GRSHGNNSSA-N
XLogP3.16
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
CID 13260652
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
2-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135588989
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135804048) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc(O)cc2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is QCCIXHCUOVTARW-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-22-15-7-4-12(8-14(15)17)9-18-16(23)20-19-10-11-2-5-13(21)6-3-11/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10-.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 394.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135804048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).