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

C12H9BrClN3O2S — CID 107809849

IUPAC5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C12H9BrClN3O2S/c13-10-4-3-9(20-10)12(18)16-8-2-1-6(5-7(8)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyNRVFTGFCJQROQR-UHFFFAOYSA-N
MW374.65 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 107809849) has the molecular formula C12H9BrClN3O2S and a molecular weight of 374.65 g/mol. Its IUPAC name is 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID107809849
Molecular FormulaC12H9BrClN3O2S
Molecular Weight374.65 g/mol
Exact Mass372.93
IUPAC Name5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C12H9BrClN3O2S/c13-10-4-3-9(20-10)12(18)16-8-2-1-6(5-7(8)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyNRVFTGFCJQROQR-UHFFFAOYSA-N
XLogP3.51
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 53.51
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

5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 107809904
3-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809860
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-iodobenzamide
CID 107809918
2-N,5-N-bis(2,4-dichlorophenyl)thiophene-2,5-dicarboxamide
CID 2329395
N-(4-amino-2-bromophenyl)-5-bromothiophene-2-carboxamide
CID 43549542
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylpentanamide
CID 107809853
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanamide
CID 107809829

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (CID 107809849) is 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is N/C(=N/O)c1ccc(NC(=O)c2ccc(Br)s2)c(Cl)c1.
What is the InChIKey of 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is NRVFTGFCJQROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O2S/c13-10-4-3-9(20-10)12(18)16-8-2-1-6(5-7(8)14)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18).
What are the key properties of 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 374.65 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 107809849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).