1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea

C12H12BrN3O2S — CID 6002810

IUPAC1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H12BrN3O2S/c1-2-3-14-12(19)16-15-6-8-4-10-11(5-9(8)13)18-7-17-10/h2,4-6H,1,3,7H2,(H2,14,16,19)/b15-6-
InChIKeyPNVYDFWPGXGGAA-UUASQNMZSA-N
MW342.22 g/mol
LogP2.16
Rot. Bonds4

About 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6002810) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6002810
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H12BrN3O2S/c1-2-3-14-12(19)16-15-6-8-4-10-11(5-9(8)13)18-7-17-10/h2,4-6H,1,3,7H2,(H2,14,16,19)/b15-6-
InChIKeyPNVYDFWPGXGGAA-UUASQNMZSA-N
XLogP2.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846386
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea (CID 6002810) is 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is PNVYDFWPGXGGAA-UUASQNMZSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-3-14-12(19)16-15-6-8-4-10-11(5-9(8)13)18-7-17-10/h2,4-6H,1,3,7H2,(H2,14,16,19)/b15-6-.
What are the key properties of 1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 342.22 g/mol, XLogP of 2.16, 4 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-prop-2-enylthiourea is sourced from PubChem (CID 6002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).