2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate

C22H25N4O2S+ — CID 53259858

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate
SMILESC[n+]1ccn(CCOC(=O)C(Cc2ccccc2)NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C22H24N4O2S/c1-25-12-13-26(17-25)14-15-28-21(27)20(16-18-8-4-2-5-9-18)24-22(29)23-19-10-6-3-7-11-19/h2-13,17,20H,14-16H2,1H3,(H-,23,24,29)/p+1
InChIKeyFLIWQXGHUXQHII-UHFFFAOYSA-O
MW409.54 g/mol
LogP2.45
Rot. Bonds8

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate

2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate (PubChem CID 53259858) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate
PubChem CID53259858
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate
SMILESC[n+]1ccn(CCOC(=O)C(Cc2ccccc2)NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C22H24N4O2S/c1-25-12-13-26(17-25)14-15-28-21(27)20(16-18-8-4-2-5-9-18)24-22(29)23-19-10-6-3-7-11-19/h2-13,17,20H,14-16H2,1H3,(H-,23,24,29)/p+1
InChIKeyFLIWQXGHUXQHII-UHFFFAOYSA-O
XLogP2.45
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
CID 25192392
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
(2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate
CID 102030710
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate (CID 53259858) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate is C[n+]1ccn(CCOC(=O)C(Cc2ccccc2)NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate?
The InChIKey is FLIWQXGHUXQHII-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-25-12-13-26(17-25)14-15-28-21(27)20(16-18-8-4-2-5-9-18)24-22(29)23-19-10-6-3-7-11-19/h2-13,17,20H,14-16H2,1H3,(H-,23,24,29)/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate has a molecular weight of 409.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-phenyl-2-(phenylcarbamothioylamino)propanoate is sourced from PubChem (CID 53259858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).