N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

C24H26N4O3S — CID 4240392

IUPACN-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SC(C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C24H26N4O3S/c1-14(2)18-9-7-17(8-10-18)13-20-22(30)28(19-11-5-15(3)6-12-19)24(26-20)32-16(4)21(29)27-23(25)31/h5-14,16H,1-4H3,(H3,25,27,29,31)
InChIKeyCFCICPNHGNVMDN-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.18
Rot. Bonds5

About N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (PubChem CID 4240392) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
PubChem CID4240392
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SC(C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C24H26N4O3S/c1-14(2)18-9-7-17(8-10-18)13-20-22(30)28(19-11-5-15(3)6-12-19)24(26-20)32-16(4)21(29)27-23(25)31/h5-14,16H,1-4H3,(H3,25,27,29,31)
InChIKeyCFCICPNHGNVMDN-UHFFFAOYSA-N
XLogP4.18
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-[(4Z)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 6381026
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 5137062
methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
CID 3592670
N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 3493754
4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 21232643
2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4612042
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 3346801
3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2420921
2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172337
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
(5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one
CID 6236331

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (CID 4240392) is N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is Cc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SC(C)C(=O)NC(N)=O)cc1.
What is the InChIKey of N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The InChIKey is CFCICPNHGNVMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14(2)18-9-7-17(8-10-18)13-20-22(30)28(19-11-5-15(3)6-12-19)24(26-20)32-16(4)21(29)27-23(25)31/h5-14,16H,1-4H3,(H3,25,27,29,31).
What are the key properties of N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide has a molecular weight of 450.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4240392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).