1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea

C12H9Br2N3OS — CID 1282032

IUPAC1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1cc(Br)c(Br)o1)Nc1ccccc1
InChIInChI=1S/C12H9Br2N3OS/c13-10-6-9(18-11(10)14)7-15-17-12(19)16-8-4-2-1-3-5-8/h1-7H,(H2,16,17,19)
InChIKeyLYVUGRRGIZDNHP-UHFFFAOYSA-N
MW403.10 g/mol
LogP4.13
Rot. Bonds3

About 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea

1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea (PubChem CID 1282032) has the molecular formula C12H9Br2N3OS and a molecular weight of 403.10 g/mol. Its IUPAC name is 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
PubChem CID1282032
Molecular FormulaC12H9Br2N3OS
Molecular Weight403.10 g/mol
Exact Mass400.88
IUPAC Name1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(NN=Cc1cc(Br)c(Br)o1)Nc1ccccc1
InChIInChI=1S/C12H9Br2N3OS/c13-10-6-9(18-11(10)14)7-15-17-12(19)16-8-4-2-1-3-5-8/h1-7H,(H2,16,17,19)
InChIKeyLYVUGRRGIZDNHP-UHFFFAOYSA-N
XLogP4.13
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 54.13
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'}

Analyze 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea 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-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 90472684
N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]-2-phenylacetamide
CID 5332613
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
(2S)-N-[(4,5-dibromofuran-2-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 1034854
3-acetamido-N-[(4,5-dibromofuran-2-yl)methylideneamino]benzamide
CID 4675138
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1101255
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
CID 162651981
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea (CID 1282032) is 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea is S=C(NN=Cc1cc(Br)c(Br)o1)Nc1ccccc1.
What is the InChIKey of 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is LYVUGRRGIZDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3OS/c13-10-6-9(18-11(10)14)7-15-17-12(19)16-8-4-2-1-3-5-8/h1-7H,(H2,16,17,19).
What are the key properties of 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea?
1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 403.10 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 1282032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).