methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate

C12H12ClFN4OS — CID 58110145

IUPACmethyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate
SMILESCOc1cc(/N=C(/N)SC)cc(F)c1-n1cnc(Cl)c1
InChIInChI=1S/C12H12ClFN4OS/c1-19-9-4-7(17-12(15)20-2)3-8(14)11(9)18-5-10(13)16-6-18/h3-6H,1-2H3,(H2,15,17)
InChIKeyROMUBTNOCUMKRO-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.98
Rot. Bonds3

About methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate

methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate (PubChem CID 58110145) has the molecular formula C12H12ClFN4OS and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate
PubChem CID58110145
Molecular FormulaC12H12ClFN4OS
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC Namemethyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate
SMILESCOc1cc(/N=C(/N)SC)cc(F)c1-n1cnc(Cl)c1
InChIInChI=1S/C12H12ClFN4OS/c1-19-9-4-7(17-12(15)20-2)3-8(14)11(9)18-5-10(13)16-6-18/h3-6H,1-2H3,(H2,15,17)
InChIKeyROMUBTNOCUMKRO-UHFFFAOYSA-N
XLogP2.98
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate?
The IUPAC name of methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate (CID 58110145) is methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate is COc1cc(/N=C(/N)SC)cc(F)c1-n1cnc(Cl)c1.
What is the InChIKey of methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate?
The InChIKey is ROMUBTNOCUMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4OS/c1-19-9-4-7(17-12(15)20-2)3-8(14)11(9)18-5-10(13)16-6-18/h3-6H,1-2H3,(H2,15,17).
What are the key properties of methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate?
methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate has a molecular weight of 314.77 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]carbamimidothioate is sourced from PubChem (CID 58110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).