2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide

C13H23N3OS — CID 81336357

IUPAC2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H23N3OS/c1-6-7-14-11(17)9(2)16-10(13(3,4)5)8-15-12(16)18/h8-9H,6-7H2,1-5H3,(H,14,17)(H,15,18)
InChIKeyRGGUGKPSMUNSJF-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.93
Rot. Bonds4

About 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide

2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide (PubChem CID 81336357) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
PubChem CID81336357
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H23N3OS/c1-6-7-14-11(17)9(2)16-10(13(3,4)5)8-15-12(16)18/h8-9H,6-7H2,1-5H3,(H,14,17)(H,15,18)
InChIKeyRGGUGKPSMUNSJF-UHFFFAOYSA-N
XLogP2.93
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.93
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

N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 61480396
N-propyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 61480437
3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
CID 64862788
2-methyl-2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 64862988
2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
CID 64863157
2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 64863171
N-[2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)ethyl]acetamide
CID 64863173
N-ethyl-2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
CID 64863550
2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylacetamide
CID 64863551
N-propan-2-yl-2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
CID 64863552
N-cyclopropyl-2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
CID 64863739
N-ethyl-2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 64863744

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The IUPAC name of 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide (CID 81336357) is 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide.
What is the SMILES notation for 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The canonical SMILES for 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide is CCCNC(=O)C(C)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The InChIKey is RGGUGKPSMUNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-6-7-14-11(17)9(2)16-10(13(3,4)5)8-15-12(16)18/h8-9H,6-7H2,1-5H3,(H,14,17)(H,15,18).
What are the key properties of 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide has a molecular weight of 269.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide is sourced from PubChem (CID 81336357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).