[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea

C19H22BrN3O3S — CID 5124817

IUPAC[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C19H22BrN3O3S/c1-12-4-5-15(8-13(12)2)25-6-7-26-18-16(20)9-14(10-17(18)24-3)11-22-23-19(21)27/h4-5,8-11H,6-7H2,1-3H3,(H3,21,23,27)
InChIKeyRGPGOHFIJNFDNP-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.70
Rot. Bonds8

About [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea

[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea (PubChem CID 5124817) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
PubChem CID5124817
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C19H22BrN3O3S/c1-12-4-5-15(8-13(12)2)25-6-7-26-18-16(20)9-14(10-17(18)24-3)11-22-23-19(21)27/h4-5,8-11H,6-7H2,1-3H3,(H3,21,23,27)
InChIKeyRGPGOHFIJNFDNP-UHFFFAOYSA-N
XLogP3.70
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
CID 3648708
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 19190864
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5175553
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6881380

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea (CID 5124817) is [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea is COc1cc(C=NNC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1.
What is the InChIKey of [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is RGPGOHFIJNFDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-12-4-5-15(8-13(12)2)25-6-7-26-18-16(20)9-14(10-17(18)24-3)11-22-23-19(21)27/h4-5,8-11H,6-7H2,1-3H3,(H3,21,23,27).
What are the key properties of [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea?
[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 452.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 5124817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).