5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide

C14H14BrN3O2S — CID 79999791

IUPAC5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(/C(N)=N/O)cc2)sc1Br
InChIInChI=1S/C14H14BrN3O2S/c1-8-7-11(21-12(8)15)14(19)18(2)10-5-3-9(4-6-10)13(16)17-20/h3-7,20H,1-2H3,(H2,16,17)
InChIKeyJSMAXEJECSUGLG-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.19
Rot. Bonds3

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

5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide (PubChem CID 79999791) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide
PubChem CID79999791
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(/C(N)=N/O)cc2)sc1Br
InChIInChI=1S/C14H14BrN3O2S/c1-8-7-11(21-12(8)15)14(19)18(2)10-5-3-9(4-6-10)13(16)17-20/h3-7,20H,1-2H3,(H2,16,17)
InChIKeyJSMAXEJECSUGLG-UHFFFAOYSA-N
XLogP3.19
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide (CID 79999791) is 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)c2ccc(/C(N)=N/O)cc2)sc1Br.
What is the InChIKey of 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is JSMAXEJECSUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-8-7-11(21-12(8)15)14(19)18(2)10-5-3-9(4-6-10)13(16)17-20/h3-7,20H,1-2H3,(H2,16,17).
What are the key properties of 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide?
5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 368.26 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 79999791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).