5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide

C13H11BrClN3O2S — CID 107809904

IUPAC5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)sc1Br
InChIInChI=1S/C13H11BrClN3O2S/c1-6-4-10(21-11(6)14)13(19)17-9-3-2-7(5-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyGNBYTLQJWCSFEW-UHFFFAOYSA-N
MW388.67 g/mol
LogP3.82
Rot. Bonds3

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

5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 107809904) has the molecular formula C13H11BrClN3O2S and a molecular weight of 388.67 g/mol. Its IUPAC name is 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
PubChem CID107809904
Molecular FormulaC13H11BrClN3O2S
Molecular Weight388.67 g/mol
Exact Mass386.94
IUPAC Name5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)sc1Br
InChIInChI=1S/C13H11BrClN3O2S/c1-6-4-10(21-11(6)14)13(19)17-9-3-2-7(5-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19)
InChIKeyGNBYTLQJWCSFEW-UHFFFAOYSA-N
XLogP3.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 53.82
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-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809849
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535
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
5-bromo-N-(5-bromo-2-chlorophenyl)-4-methylthiophene-2-carboxamide
CID 79990693
3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981305
4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 79981534
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide
CID 79999791
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-iodobenzamide
CID 107809918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide (CID 107809904) is 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)sc1Br.
What is the InChIKey of 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is GNBYTLQJWCSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2S/c1-6-4-10(21-11(6)14)13(19)17-9-3-2-7(5-8(9)15)12(16)18-20/h2-5,20H,1H3,(H2,16,18)(H,17,19).
What are the key properties of 5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 388.67 g/mol, XLogP of 3.82, 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-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 107809904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).