1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea

C12H16BrN3O2S — CID 6269940

IUPAC1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C12H16BrN3O2S/c1-4-14-12(19)16-15-7-8-5-9(13)11(18-3)6-10(8)17-2/h5-7H,4H2,1-3H3,(H2,14,16,19)/b15-7-
InChIKeyOCKZWNYPGXHGGV-CHHVJCJISA-N
MW346.25 g/mol
LogP2.28
Rot. Bonds5

About 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 6269940) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID6269940
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C12H16BrN3O2S/c1-4-14-12(19)16-15-7-8-5-9(13)11(18-3)6-10(8)17-2/h5-7H,4H2,1-3H3,(H2,14,16,19)/b15-7-
InChIKeyOCKZWNYPGXHGGV-CHHVJCJISA-N
XLogP2.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.28
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)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508738
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
CID 6884747
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
1-ethyl-3-[(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 4545514
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
1-(4-bromo-3-methoxyphenyl)-3-ethylthiourea
CID 115672650

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea (CID 6269940) is 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Br)c(OC)cc1OC.
What is the InChIKey of 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is OCKZWNYPGXHGGV-CHHVJCJISA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-4-14-12(19)16-15-7-8-5-9(13)11(18-3)6-10(8)17-2/h5-7H,4H2,1-3H3,(H2,14,16,19)/b15-7-.
What are the key properties of 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 346.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6269940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).