3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide

C9H14N4OS — CID 61482794

IUPAC3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
SMILESCC(Cn1ccnc1)NC(=O)CC(N)=S
InChIInChI=1S/C9H14N4OS/c1-7(5-13-3-2-11-6-13)12-9(14)4-8(10)15/h2-3,6-7H,4-5H2,1H3,(H2,10,15)(H,12,14)
InChIKeyHJGNRJVXMXNYQP-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.06
Rot. Bonds5

About 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide

3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide (PubChem CID 61482794) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
PubChem CID61482794
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
SMILESCC(Cn1ccnc1)NC(=O)CC(N)=S
InChIInChI=1S/C9H14N4OS/c1-7(5-13-3-2-11-6-13)12-9(14)4-8(10)15/h2-3,6-7H,4-5H2,1H3,(H2,10,15)(H,12,14)
InChIKeyHJGNRJVXMXNYQP-UHFFFAOYSA-N
XLogP0.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-(aminomethyl)phenyl]-N-(1-imidazol-1-ylpropan-2-yl)acetamide
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2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
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3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide (CID 61482794) is 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide is CC(Cn1ccnc1)NC(=O)CC(N)=S.
What is the InChIKey of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide?
The InChIKey is HJGNRJVXMXNYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-7(5-13-3-2-11-6-13)12-9(14)4-8(10)15/h2-3,6-7H,4-5H2,1H3,(H2,10,15)(H,12,14).
What are the key properties of 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide?
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide has a molecular weight of 226.30 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 61482794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).