1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea

C21H26BrN3O3S — CID 3648708

IUPAC1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
SMILESCCOc1cc(C=NNC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26BrN3O3S/c1-5-26-19-12-16(13-24-25-21(29)23-4)11-18(22)20(19)28-9-8-27-17-7-6-14(2)15(3)10-17/h6-7,10-13H,5,8-9H2,1-4H3,(H2,23,25,29)
InChIKeyKDSRMILKVUNGTQ-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.35
Rot. Bonds9

About 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea

1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea (PubChem CID 3648708) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
PubChem CID3648708
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
SMILESCCOc1cc(C=NNC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26BrN3O3S/c1-5-26-19-12-16(13-24-25-21(29)23-4)11-18(22)20(19)28-9-8-27-17-7-6-14(2)15(3)10-17/h6-7,10-13H,5,8-9H2,1-4H3,(H2,23,25,29)
InChIKeyKDSRMILKVUNGTQ-UHFFFAOYSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.35
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

[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
CID 5124817
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
CID 5128850
1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
CID 6291658
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
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea (CID 3648708) is 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea is CCOc1cc(C=NNC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1.
What is the InChIKey of 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea?
The InChIKey is KDSRMILKVUNGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-5-26-19-12-16(13-24-25-21(29)23-4)11-18(22)20(19)28-9-8-27-17-7-6-14(2)15(3)10-17/h6-7,10-13H,5,8-9H2,1-4H3,(H2,23,25,29).
What are the key properties of 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea?
1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea has a molecular weight of 480.43 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 3648708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).