[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea

C10H10BrN3OS — CID 168535061

IUPAC[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C10H10BrN3OS/c11-8-4-6(5-13-14-10(12)16)3-7-1-2-15-9(7)8/h3-5H,1-2H2,(H3,12,14,16)
InChIKeyXWMIXLSYQBZFKX-UHFFFAOYSA-N
MW300.18 g/mol
LogP1.55
Rot. Bonds2

About [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea

[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea (PubChem CID 168535061) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
PubChem CID168535061
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C10H10BrN3OS/c11-8-4-6(5-13-14-10(12)16)3-7-1-2-15-9(7)8/h3-5H,1-2H2,(H3,12,14,16)
InChIKeyXWMIXLSYQBZFKX-UHFFFAOYSA-N
XLogP1.55
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 51.55
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

(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidenehydrazine
CID 168529950
2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626698
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
CID 168535998
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
ethyl 2-[2-[2-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623755
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
CID 168612115
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 957717
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855

Frequently Asked Questions

What is the IUPAC name of [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea?
The IUPAC name of [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea (CID 168535061) is [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Br)c2c(c1)CCO2.
What is the InChIKey of [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea?
The InChIKey is XWMIXLSYQBZFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c11-8-4-6(5-13-14-10(12)16)3-7-1-2-15-9(7)8/h3-5H,1-2H2,(H3,12,14,16).
What are the key properties of [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea?
[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea has a molecular weight of 300.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 168535061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).