3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide

C22H25N3OS — CID 25337492

IUPAC3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)cc1
InChIInChI=1S/C22H25N3OS/c1-22(2,3)17-10-7-16(8-11-17)9-12-20(26)24-18-5-4-6-19(15-18)25-14-13-23-21(25)27/h4-8,10-11,13-15H,9,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyQXJRVCQVKNFEPB-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.40
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide

3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide (PubChem CID 25337492) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
PubChem CID25337492
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)cc1
InChIInChI=1S/C22H25N3OS/c1-22(2,3)17-10-7-16(8-11-17)9-12-20(26)24-18-5-4-6-19(15-18)25-14-13-23-21(25)27/h4-8,10-11,13-15H,9,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyQXJRVCQVKNFEPB-UHFFFAOYSA-N
XLogP5.40
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 99812268
3-(4-tert-butylphenyl)-N-(6-oxo-1H-pyridin-3-yl)propanamide
CID 110724921
2-(1H-indol-3-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 38781899
N-[3-[3-(4-tert-butylphenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 55573150
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 46411627
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795397
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide (CID 25337492) is 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide is CC(C)(C)c1ccc(CCC(=O)Nc2cccc(-n3cc[nH]c3=S)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
The InChIKey is QXJRVCQVKNFEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-22(2,3)17-10-7-16(8-11-17)9-12-20(26)24-18-5-4-6-19(15-18)25-14-13-23-21(25)27/h4-8,10-11,13-15H,9,12H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide?
3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide has a molecular weight of 379.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 25337492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).