[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

C10H11Br2N3O2S — CID 57363077

IUPAC[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(Br)c(Br)c1OC
InChIInChI=1S/C10H11Br2N3O2S/c1-16-6-3-5(4-14-15-10(13)18)7(11)8(12)9(6)17-2/h3-4H,1-2H3,(H3,13,15,18)
InChIKeyAEEVFFOEEWVLGF-UHFFFAOYSA-N
MW397.09 g/mol
LogP2.40
Rot. Bonds4

About [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea

[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 57363077) has the molecular formula C10H11Br2N3O2S and a molecular weight of 397.09 g/mol. Its IUPAC name is [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID57363077
Molecular FormulaC10H11Br2N3O2S
Molecular Weight397.09 g/mol
Exact Mass394.89
IUPAC Name[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(Br)c(Br)c1OC
InChIInChI=1S/C10H11Br2N3O2S/c1-16-6-3-5(4-14-15-10(13)18)7(11)8(12)9(6)17-2/h3-4H,1-2H3,(H3,13,15,18)
InChIKeyAEEVFFOEEWVLGF-UHFFFAOYSA-N
XLogP2.40
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea (CID 57363077) is [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(N)=S)c(Br)c(Br)c1OC.
What is the InChIKey of [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is AEEVFFOEEWVLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3O2S/c1-16-6-3-5(4-14-15-10(13)18)7(11)8(12)9(6)17-2/h3-4H,1-2H3,(H3,13,15,18).
What are the key properties of [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea?
[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 397.09 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 57363077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).