methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

C15H18N4O2S — CID 3192431

IUPACmethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H18N4O2S/c1-21-14(20)12-3-5-13(6-4-12)18-15(22)17-7-2-9-19-10-8-16-11-19/h3-6,8,10-11H,2,7,9H2,1H3,(H2,17,18,22)
InChIKeyHXTUIQQJNPPULL-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.05
Rot. Bonds6

About methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 3192431) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
PubChem CID3192431
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H18N4O2S/c1-21-14(20)12-3-5-13(6-4-12)18-15(22)17-7-2-9-19-10-8-16-11-19/h3-6,8,10-11H,2,7,9H2,1H3,(H2,17,18,22)
InChIKeyHXTUIQQJNPPULL-UHFFFAOYSA-N
XLogP2.05
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (CID 3192431) is methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is HXTUIQQJNPPULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-21-14(20)12-3-5-13(6-4-12)18-15(22)17-7-2-9-19-10-8-16-11-19/h3-6,8,10-11H,2,7,9H2,1H3,(H2,17,18,22).
What are the key properties of methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 3192431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).