3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide

C8H14N4OS — CID 171776025

IUPAC3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide
SMILESNCCC(=O)NCCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C8H14N4OS/c9-3-1-7(13)10-4-2-6-5-11-8(14)12-6/h5H,1-4,9H2,(H,10,13)(H2,11,12,14)
InChIKeyFHLADMBCDPIFQS-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.08
Rot. Bonds5

About 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide

3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide (PubChem CID 171776025) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide
PubChem CID171776025
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide
SMILESNCCC(=O)NCCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C8H14N4OS/c9-3-1-7(13)10-4-2-6-5-11-8(14)12-6/h5H,1-4,9H2,(H,10,13)(H2,11,12,14)
InChIKeyFHLADMBCDPIFQS-UHFFFAOYSA-N
XLogP0.08
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.08
H-Bond Donors ≤ 54
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-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide?
The IUPAC name of 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide (CID 171776025) is 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide is NCCC(=O)NCCc1c[nH]c(=S)[nH]1.
What is the InChIKey of 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide?
The InChIKey is FHLADMBCDPIFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c9-3-1-7(13)10-4-2-6-5-11-8(14)12-6/h5H,1-4,9H2,(H,10,13)(H2,11,12,14).
What are the key properties of 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide?
3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide has a molecular weight of 214.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 171776025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).