[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea

C9H10BrN3OS — CID 700627

IUPAC[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1Br
InChIInChI=1S/C9H10BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-13-9(11)15/h2-5H,1H3,(H3,11,13,15)
InChIKeyGQZRQQWCCXHLPE-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.62
Rot. Bonds3

About [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea

[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 700627) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID700627
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1Br
InChIInChI=1S/C9H10BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-13-9(11)15/h2-5H,1H3,(H3,11,13,15)
InChIKeyGQZRQQWCCXHLPE-UHFFFAOYSA-N
XLogP1.62
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea (CID 700627) is [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1Br.
What is the InChIKey of [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is GQZRQQWCCXHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-14-8-3-2-6(4-7(8)10)5-12-13-9(11)15/h2-5H,1H3,(H3,11,13,15).
What are the key properties of [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea?
[(3-bromo-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 288.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).