N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide

C12H11N3O2S — CID 2952322

IUPACN-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
SMILESNC(=NO)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C12H11N3O2S/c13-11(15-17)8-3-5-9(6-4-8)14-12(16)10-2-1-7-18-10/h1-7,17H,(H2,13,15)(H,14,16)
InChIKeySQQUHJREVOAAOE-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.09
Rot. Bonds3

About N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide

N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide (PubChem CID 2952322) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
PubChem CID2952322
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
SMILESNC(=NO)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C12H11N3O2S/c13-11(15-17)8-3-5-9(6-4-8)14-12(16)10-2-1-7-18-10/h1-7,17H,(H2,13,15)(H,14,16)
InChIKeySQQUHJREVOAAOE-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide (CID 2952322) is N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide is NC(=NO)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is SQQUHJREVOAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(15-17)8-3-5-9(6-4-8)14-12(16)10-2-1-7-18-10/h1-7,17H,(H2,13,15)(H,14,16).
What are the key properties of N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2952322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).