N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide

C13H12ClN3O2S — CID 107809971

IUPACN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide
SMILESN/C(=N/O)c1ccc(NC(=O)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O2S/c14-10-6-9(13(15)17-19)1-2-11(10)16-12(18)5-8-3-4-20-7-8/h1-4,6-7,19H,5H2,(H2,15,17)(H,16,18)
InChIKeyQKCBMJRHGCNTRB-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.68
Rot. Bonds4

About N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide

N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 107809971) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID107809971
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC NameN-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide
SMILESN/C(=N/O)c1ccc(NC(=O)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C13H12ClN3O2S/c14-10-6-9(13(15)17-19)1-2-11(10)16-12(18)5-8-3-4-20-7-8/h1-4,6-7,19H,5H2,(H2,15,17)(H,16,18)
InChIKeyQKCBMJRHGCNTRB-UHFFFAOYSA-N
XLogP2.68
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.68
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

3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylpentanamide
CID 107809853
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanamide
CID 107809829
3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63117130
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
3-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809860
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809849
N-(4-amino-3-chlorophenyl)-2-thiophen-3-ylacetamide
CID 82862101
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-iodobenzamide
CID 107809918

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide (CID 107809971) is N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide is N/C(=N/O)c1ccc(NC(=O)Cc2ccsc2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is QKCBMJRHGCNTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-10-6-9(13(15)17-19)1-2-11(10)16-12(18)5-8-3-4-20-7-8/h1-4,6-7,19H,5H2,(H2,15,17)(H,16,18).
What are the key properties of N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide?
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 309.78 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 107809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).