1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide

C12H17N3O2S — CID 80594281

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2ccsc2)(/C(N)=N/O)C1
InChIInChI=1S/C12H17N3O2S/c1-8-4-12(5-8,10(13)15-17)11(16)14-6-9-2-3-18-7-9/h2-3,7-8,17H,4-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFWAWWUMFWMICHT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.53
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80594281) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80594281
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2ccsc2)(/C(N)=N/O)C1
InChIInChI=1S/C12H17N3O2S/c1-8-4-12(5-8,10(13)15-17)11(16)14-6-9-2-3-18-7-9/h2-3,7-8,17H,4-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFWAWWUMFWMICHT-UHFFFAOYSA-N
XLogP1.53
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592413
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80597504
N-(furan-2-ylmethyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80591421
1-(thiophen-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63244240
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide
CID 80599616
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80594364
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106375713
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 80593971
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406
N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594384
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80596836

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide (CID 80594281) is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCc2ccsc2)(/C(N)=N/O)C1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is FWAWWUMFWMICHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-4-12(5-8,10(13)15-17)11(16)14-6-9-2-3-18-7-9/h2-3,7-8,17H,4-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80594281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).