N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide

C11H14N4O2S — CID 136980176

IUPACN-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide
SMILESN/C(=N/O)c1ccnc(SCC(=O)NC2CC2)c1
InChIInChI=1S/C11H14N4O2S/c12-11(15-17)7-3-4-13-10(5-7)18-6-9(16)14-8-1-2-8/h3-5,8,17H,1-2,6H2,(H2,12,15)(H,14,16)
InChIKeyCMKCZPQXNDMPBZ-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.55
Rot. Bonds5

About N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide

N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide (PubChem CID 136980176) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide
PubChem CID136980176
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide
SMILESN/C(=N/O)c1ccnc(SCC(=O)NC2CC2)c1
InChIInChI=1S/C11H14N4O2S/c12-11(15-17)7-3-4-13-10(5-7)18-6-9(16)14-8-1-2-8/h3-5,8,17H,1-2,6H2,(H2,12,15)(H,14,16)
InChIKeyCMKCZPQXNDMPBZ-UHFFFAOYSA-N
XLogP0.55
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
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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Related Compounds

2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476
2-(aminomethyl)-N-[2-(cyclopropylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 113277733
N-cyclopropyl-2-[[5-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]acetamide
CID 114234869
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061292
N-cyclopropyl-3-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanamide
CID 79401252
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
CID 77001460
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
N-cyclopropyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58904928

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide (CID 136980176) is N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide is N/C(=N/O)c1ccnc(SCC(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is CMKCZPQXNDMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-11(15-17)7-3-4-13-10(5-7)18-6-9(16)14-8-1-2-8/h3-5,8,17H,1-2,6H2,(H2,12,15)(H,14,16).
What are the key properties of N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 266.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 136980176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).