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

C12H21N3OS — CID 64862788

IUPAC3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H21N3OS/c1-4-6-13-11(16)5-7-15-10(9(2)3)8-14-12(15)17/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyRNEJZZLNIATSAW-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.59
Rot. Bonds6

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

3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide (PubChem CID 64862788) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide.

Molecular Properties

Compound Name3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
PubChem CID64862788
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H21N3OS/c1-4-6-13-11(16)5-7-15-10(9(2)3)8-14-12(15)17/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,17)
InChIKeyRNEJZZLNIATSAW-UHFFFAOYSA-N
XLogP2.59
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The IUPAC name of 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide (CID 64862788) is 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide.
What is the SMILES notation for 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The canonical SMILES for 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide is CCCNC(=O)CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
The InChIKey is RNEJZZLNIATSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-6-13-11(16)5-7-15-10(9(2)3)8-14-12(15)17/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,17).
What are the key properties of 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide?
3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide has a molecular weight of 255.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide is sourced from PubChem (CID 64862788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).