N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide

C11H16N4O2S — CID 136980183

IUPACN-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
SMILESCCNC(=O)CSCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C11H16N4O2S/c1-2-13-10(16)7-18-6-8-3-4-14-9(5-8)11(12)15-17/h3-5,17H,2,6-7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyNKAIBXYMHGIVEZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.55
Rot. Bonds6

About N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide

N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide (PubChem CID 136980183) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
PubChem CID136980183
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC NameN-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
SMILESCCNC(=O)CSCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C11H16N4O2S/c1-2-13-10(16)7-18-6-8-3-4-14-9(5-8)11(12)15-17/h3-5,17H,2,6-7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyNKAIBXYMHGIVEZ-UHFFFAOYSA-N
XLogP0.55
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide?
The IUPAC name of N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide (CID 136980183) is N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide.
What is the SMILES notation for N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide?
The canonical SMILES for N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide is CCNC(=O)CSCc1ccnc(/C(N)=N/O)c1.
What is the InChIKey of N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide?
The InChIKey is NKAIBXYMHGIVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-13-10(16)7-18-6-8-3-4-14-9(5-8)11(12)15-17/h3-5,17H,2,6-7H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide?
N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide has a molecular weight of 268.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide is sourced from PubChem (CID 136980183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).