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

C9H15N3OS — CID 64863171

IUPAC2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(N)=O
InChIInChI=1S/C9H15N3OS/c1-5(2)7-4-11-9(14)12(7)6(3)8(10)13/h4-6H,1-3H3,(H2,10,13)(H,11,14)
InChIKeyBVLZMJVNQBQNPP-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.72
Rot. Bonds3

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

2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (PubChem CID 64863171) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
PubChem CID64863171
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(N)=O
InChIInChI=1S/C9H15N3OS/c1-5(2)7-4-11-9(14)12(7)6(3)8(10)13/h4-6H,1-3H3,(H2,10,13)(H,11,14)
InChIKeyBVLZMJVNQBQNPP-UHFFFAOYSA-N
XLogP1.72
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.72
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 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The IUPAC name of 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (CID 64863171) is 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.
What is the SMILES notation for 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The canonical SMILES for 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is CC(C)c1c[nH]c(=S)n1C(C)C(N)=O.
What is the InChIKey of 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The InChIKey is BVLZMJVNQBQNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-5(2)7-4-11-9(14)12(7)6(3)8(10)13/h4-6H,1-3H3,(H2,10,13)(H,11,14).
What are the key properties of 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide has a molecular weight of 213.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is sourced from PubChem (CID 64863171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).