3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide

C8H12N4OS — CID 61460885

IUPAC3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)NCCn1ccnc1
InChIInChI=1S/C8H12N4OS/c9-7(14)5-8(13)11-2-4-12-3-1-10-6-12/h1,3,6H,2,4-5H2,(H2,9,14)(H,11,13)
InChIKeyPIPSQNACHFKLRX-UHFFFAOYSA-N
MW212.28 g/mol
LogP-0.32
Rot. Bonds5

About 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide

3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide (PubChem CID 61460885) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
PubChem CID61460885
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)NCCn1ccnc1
InChIInChI=1S/C8H12N4OS/c9-7(14)5-8(13)11-2-4-12-3-1-10-6-12/h1,3,6H,2,4-5H2,(H2,9,14)(H,11,13)
InChIKeyPIPSQNACHFKLRX-UHFFFAOYSA-N
XLogP-0.32
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 5-0.32
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

2-imidazol-1-ylethylurea
CID 61061185
N-(2-imidazol-1-ylethyl)-3-oxo-3-phenylpropanamide
CID 110473171
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80589798
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-imidazol-1-ylpropylurea
CID 22179621
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
3-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide;dihydrochloride
CID 119952744
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybutanamide
CID 103155624

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide (CID 61460885) is 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)NCCn1ccnc1.
What is the InChIKey of 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide?
The InChIKey is PIPSQNACHFKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c9-7(14)5-8(13)11-2-4-12-3-1-10-6-12/h1,3,6H,2,4-5H2,(H2,9,14)(H,11,13).
What are the key properties of 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide?
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide has a molecular weight of 212.28 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 61460885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).