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

C12H9Cl2N3O2S — CID 107809864

IUPAC3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2sccc2Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S/c13-7-3-4-20-10(7)12(18)16-9-2-1-6(5-8(9)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyZUOVRUKYYINPGN-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.40
Rot. Bonds3

About 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 107809864) has the molecular formula C12H9Cl2N3O2S and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID107809864
Molecular FormulaC12H9Cl2N3O2S
Molecular Weight330.20 g/mol
Exact Mass328.98
IUPAC Name3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2sccc2Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S/c13-7-3-4-20-10(7)12(18)16-9-2-1-6(5-8(9)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyZUOVRUKYYINPGN-UHFFFAOYSA-N
XLogP3.40
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.40
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-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809860
3-chloro-N-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 80641291
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809849
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-iodobenzamide
CID 107809918
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide
CID 107809971
5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 107809904
3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 103405046
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 107808410
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (CID 107809864) is 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is N/C(=N/O)c1ccc(NC(=O)c2sccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ZUOVRUKYYINPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S/c13-7-3-4-20-10(7)12(18)16-9-2-1-6(5-8(9)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18).
What are the key properties of 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 330.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 107809864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).