3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide

C9H16N2O2S — CID 107023008

IUPAC3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide
SMILESNC(=O)CCNC(=O)CC1(CS)CC1
InChIInChI=1S/C9H16N2O2S/c10-7(12)1-4-11-8(13)5-9(6-14)2-3-9/h14H,1-6H2,(H2,10,12)(H,11,13)
InChIKeyONEDNSTYMBTIRI-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.08
Rot. Bonds6

About 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide

3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide (PubChem CID 107023008) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide
PubChem CID107023008
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide
SMILESNC(=O)CCNC(=O)CC1(CS)CC1
InChIInChI=1S/C9H16N2O2S/c10-7(12)1-4-11-8(13)5-9(6-14)2-3-9/h14H,1-6H2,(H2,10,12)(H,11,13)
InChIKeyONEDNSTYMBTIRI-UHFFFAOYSA-N
XLogP0.08
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide?
The IUPAC name of 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide (CID 107023008) is 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide?
The canonical SMILES for 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide is NC(=O)CCNC(=O)CC1(CS)CC1.
What is the InChIKey of 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide?
The InChIKey is ONEDNSTYMBTIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-7(12)1-4-11-8(13)5-9(6-14)2-3-9/h14H,1-6H2,(H2,10,12)(H,11,13).
What are the key properties of 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide?
3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide has a molecular weight of 216.31 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide is sourced from PubChem (CID 107023008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).