4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide

C15H18BrN3OS — CID 114903971

IUPAC4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
SMILESCC(C)N(Cc1cccs1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C15H18BrN3OS/c1-10(2)19(9-12-4-3-7-21-12)14-8-11(16)5-6-13(14)15(17)18-20/h3-8,10,20H,9H2,1-2H3,(H2,17,18)
InChIKeyKBFUAVMOZSDHIH-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.02
Rot. Bonds5

About 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide (PubChem CID 114903971) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
PubChem CID114903971
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
SMILESCC(C)N(Cc1cccs1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C15H18BrN3OS/c1-10(2)19(9-12-4-3-7-21-12)14-8-11(16)5-6-13(14)15(17)18-20/h3-8,10,20H,9H2,1-2H3,(H2,17,18)
InChIKeyKBFUAVMOZSDHIH-UHFFFAOYSA-N
XLogP4.02
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.02
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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Related Compounds

5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475
[4-bromo-2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]methanol
CID 61452163
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
N'-hydroxy-6-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carboximidamide
CID 76916135
2-(aminomethyl)-4-bromo-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 114889562
5-bromo-2-(ethylaminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63551371
4-bromo-N'-hydroxy-2-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 114904301
3-chloro-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739374
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide
CID 136906558
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide (CID 114903971) is 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide is CC(C)N(Cc1cccs1)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is KBFUAVMOZSDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-10(2)19(9-12-4-3-7-21-12)14-8-11(16)5-6-13(14)15(17)18-20/h3-8,10,20H,9H2,1-2H3,(H2,17,18).
What are the key properties of 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 368.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).