1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea

C11H12BrN3O2S — CID 6151911

IUPAC1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H12BrN3O2S/c1-2-13-11(18)15-14-5-7-3-9-10(4-8(7)12)17-6-16-9/h3-5H,2,6H2,1H3,(H2,13,15,18)/b14-5-
InChIKeySZYLCWAEKYKTNU-RZNTYIFUSA-N
MW330.21 g/mol
LogP2.00
Rot. Bonds3

About 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea

1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea (PubChem CID 6151911) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
PubChem CID6151911
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H12BrN3O2S/c1-2-13-11(18)15-14-5-7-3-9-10(4-8(7)12)17-6-16-9/h3-5H,2,6H2,1H3,(H2,13,15,18)/b14-5-
InChIKeySZYLCWAEKYKTNU-RZNTYIFUSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.00
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)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea
CID 6002810
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846386
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea (CID 6151911) is 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea?
The InChIKey is SZYLCWAEKYKTNU-RZNTYIFUSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-2-13-11(18)15-14-5-7-3-9-10(4-8(7)12)17-6-16-9/h3-5H,2,6H2,1H3,(H2,13,15,18)/b14-5-.
What are the key properties of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea?
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea has a molecular weight of 330.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6151911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).