[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea

C12H14N4OS — CID 71650841

IUPAC[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
SMILESCOc1cc(NC(N)=S)ccc1-n1cnc(C)c1
InChIInChI=1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18)
InChIKeyDBBHFNSGUAJVTQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.84
Rot. Bonds3

About [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea

[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea (PubChem CID 71650841) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
PubChem CID71650841
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
SMILESCOc1cc(NC(N)=S)ccc1-n1cnc(C)c1
InChIInChI=1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18)
InChIKeyDBBHFNSGUAJVTQ-UHFFFAOYSA-N
XLogP1.84
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea?
The IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea (CID 71650841) is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea.
What is the SMILES notation for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea?
The canonical SMILES for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea is COc1cc(NC(N)=S)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea?
The InChIKey is DBBHFNSGUAJVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-6-16(7-14-8)10-4-3-9(15-12(13)18)5-11(10)17-2/h3-7H,1-2H3,(H3,13,15,18).
What are the key properties of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea?
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea has a molecular weight of 262.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 71650841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).