1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea

C9H9Br2N3OS — CID 2789866

IUPAC1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)8(15)7(11)3-5/h2-4,15H,1H3,(H2,12,14,16)
InChIKeyNTJVOTHXYGNFPK-UHFFFAOYSA-N
MW367.07 g/mol
LogP2.35
Rot. Bonds2

About 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 2789866) has the molecular formula C9H9Br2N3OS and a molecular weight of 367.07 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID2789866
Molecular FormulaC9H9Br2N3OS
Molecular Weight367.07 g/mol
Exact Mass364.88
IUPAC Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)8(15)7(11)3-5/h2-4,15H,1H3,(H2,12,14,16)
InChIKeyNTJVOTHXYGNFPK-UHFFFAOYSA-N
XLogP2.35
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea (CID 2789866) is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is NTJVOTHXYGNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)8(15)7(11)3-5/h2-4,15H,1H3,(H2,12,14,16).
What are the key properties of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 367.07 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 2789866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).