3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

C12H10ClN3O2S — CID 80641291

IUPAC3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1cccc(NC(=O)c2sccc2Cl)c1
InChIInChI=1S/C12H10ClN3O2S/c13-9-4-5-19-10(9)12(17)15-8-3-1-2-7(6-8)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyYIGHXYOQILIRDU-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 80641291) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID80641291
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1cccc(NC(=O)c2sccc2Cl)c1
InChIInChI=1S/C12H10ClN3O2S/c13-9-4-5-19-10(9)12(17)15-8-3-1-2-7(6-8)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyYIGHXYOQILIRDU-UHFFFAOYSA-N
XLogP2.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.75
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
2-chloro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76891287
N-(3-amino-4-chlorophenyl)-3-chlorothiophene-2-carboxamide
CID 80645311
3-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809860
N-(4-amino-3-methylphenyl)-3-chlorothiophene-2-carboxamide
CID 80644262
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-iodophenyl)benzamide
CID 43332947
N-(3-amino-4-methylphenyl)-3-chlorothiophene-2-carboxamide
CID 80644063
N-(3-carbamoylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 138999302
2,5-dibromo-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 114375212
N-carbamoyl-3-chlorothiophene-2-carboxamide
CID 80642165
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015745
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930098

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (CID 80641291) is 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is N/C(=N/O)c1cccc(NC(=O)c2sccc2Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is YIGHXYOQILIRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-9-4-5-19-10(9)12(17)15-8-3-1-2-7(6-8)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17).
What are the key properties of 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 295.75 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 80641291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).