3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide

C8H14N6O2S — CID 60928948

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCSCC(N)=O)c1nn[nH]n1
InChIInChI=1S/C8H14N6O2S/c1-5(8-11-13-14-12-8)10-7(16)2-3-17-4-6(9)15/h5H,2-4H2,1H3,(H2,9,15)(H,10,16)(H,11,12,13,14)
InChIKeyRWMVMXNRRMSYGH-UHFFFAOYSA-N
MW258.31 g/mol
LogP-1.01
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide (PubChem CID 60928948) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
PubChem CID60928948
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCSCC(N)=O)c1nn[nH]n1
InChIInChI=1S/C8H14N6O2S/c1-5(8-11-13-14-12-8)10-7(16)2-3-17-4-6(9)15/h5H,2-4H2,1H3,(H2,9,15)(H,10,16)(H,11,12,13,14)
InChIKeyRWMVMXNRRMSYGH-UHFFFAOYSA-N
XLogP-1.01
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide (CID 60928948) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide is CC(NC(=O)CCSCC(N)=O)c1nn[nH]n1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide?
The InChIKey is RWMVMXNRRMSYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2S/c1-5(8-11-13-14-12-8)10-7(16)2-3-17-4-6(9)15/h5H,2-4H2,1H3,(H2,9,15)(H,10,16)(H,11,12,13,14).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide has a molecular weight of 258.31 g/mol, XLogP of -1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 60928948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).