N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide

C20H21N3OS — CID 27708220

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2cncn2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3OS/c1-16-7-9-17(10-8-16)14-25-12-11-22-20(24)19-13-21-15-23(19)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,22,24)
InChIKeyMGZSRVAPSOMZPE-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.84
Rot. Bonds7

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide (PubChem CID 27708220) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
PubChem CID27708220
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2cncn2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3OS/c1-16-7-9-17(10-8-16)14-25-12-11-22-20(24)19-13-21-15-23(19)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,22,24)
InChIKeyMGZSRVAPSOMZPE-UHFFFAOYSA-N
XLogP3.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-phenylimidazole-4-carboxamide
CID 47109591
N-(4-hydroxybutyl)-3-phenylimidazole-4-carboxamide
CID 106843413
2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid
CID 80536971
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide
CID 78820322
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309
1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 32964770
N-(3-amino-2-methylpropyl)-3-phenylimidazole-4-carboxamide
CID 119996977
7-[(3-phenylimidazole-4-carbonyl)amino]heptanoic acid
CID 75414767
N-[2-(cyclohexen-1-yl)ethyl]-3-phenylimidazole-4-carboxamide
CID 9118961
N-(2-benzylsulfanylethyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 9490337
N'-(4-ethylbenzoyl)-3-phenylimidazole-4-carbohydrazide
CID 30507763
N-[(3-methylthiophen-2-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 32987382

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide (CID 27708220) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide is Cc1ccc(CSCCNC(=O)c2cncn2-c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide?
The InChIKey is MGZSRVAPSOMZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-16-7-9-17(10-8-16)14-25-12-11-22-20(24)19-13-21-15-23(19)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14H2,1H3,(H,22,24).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 27708220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).