2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide

C6H10N6O3S — CID 137296270

IUPAC2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide
SMILESNC(=O)C(N)CSc1nonc1/C(N)=N/O
InChIInChI=1S/C6H10N6O3S/c7-2(5(9)13)1-16-6-3(4(8)10-14)11-15-12-6/h2,14H,1,7H2,(H2,8,10)(H2,9,13)
InChIKeyPOFKCRKCIVEXGS-UHFFFAOYSA-N
MW246.25 g/mol
LogP-1.93
Rot. Bonds5

About 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide

2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide (PubChem CID 137296270) has the molecular formula C6H10N6O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide
PubChem CID137296270
Molecular FormulaC6H10N6O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide
SMILESNC(=O)C(N)CSc1nonc1/C(N)=N/O
InChIInChI=1S/C6H10N6O3S/c7-2(5(9)13)1-16-6-3(4(8)10-14)11-15-12-6/h2,14H,1,7H2,(H2,8,10)(H2,9,13)
InChIKeyPOFKCRKCIVEXGS-UHFFFAOYSA-N
XLogP-1.93
TPSA166.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide (CID 137296270) is 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide is NC(=O)C(N)CSc1nonc1/C(N)=N/O.
What is the InChIKey of 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide?
The InChIKey is POFKCRKCIVEXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O3S/c7-2(5(9)13)1-16-6-3(4(8)10-14)11-15-12-6/h2,14H,1,7H2,(H2,8,10)(H2,9,13).
What are the key properties of 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide?
2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide has a molecular weight of 246.25 g/mol, XLogP of -1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 137296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).