1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea

C12H16BrN3OS — CID 4021218

IUPAC1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-3-14-12(18)16-15-8-9-5-6-11(17-4-2)10(13)7-9/h5-8H,3-4H2,1-2H3,(H2,14,16,18)
InChIKeyDVMHPKOOVLAGPT-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 4021218) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID4021218
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H16BrN3OS/c1-3-14-12(18)16-15-8-9-5-6-11(17-4-2)10(13)7-9/h5-8H,3-4H2,1-2H3,(H2,14,16,18)
InChIKeyDVMHPKOOVLAGPT-UHFFFAOYSA-N
XLogP2.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
CID 6174493
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea (CID 4021218) is 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1ccc(OCC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is DVMHPKOOVLAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-3-14-12(18)16-15-8-9-5-6-11(17-4-2)10(13)7-9/h5-8H,3-4H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 330.25 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 4021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).