4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide

C13H13Br2N3S — CID 114904502

IUPAC4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H13Br2N3S/c1-18(6-10-4-9(15)7-19-10)12-5-8(14)2-3-11(12)13(16)17/h2-5,7H,6H2,1H3,(H3,16,17)
InChIKeyWHCMUQGJZOLTKA-UHFFFAOYSA-N
MW403.14 g/mol
LogP4.19
Rot. Bonds4

About 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide

4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114904502) has the molecular formula C13H13Br2N3S and a molecular weight of 403.14 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
PubChem CID114904502
Molecular FormulaC13H13Br2N3S
Molecular Weight403.14 g/mol
Exact Mass400.92
IUPAC Name4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H13Br2N3S/c1-18(6-10-4-9(15)7-19-10)12-5-8(14)2-3-11(12)13(16)17/h2-5,7H,6H2,1H3,(H3,16,17)
InChIKeyWHCMUQGJZOLTKA-UHFFFAOYSA-N
XLogP4.19
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.14
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
4-bromo-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904389
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
CID 82969604
4-bromo-2-(2-fluoro-N-methylanilino)benzenecarboximidamide
CID 114904547
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
CID 114904492
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
4-bromo-2-[cyclopropyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114904512
4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
CID 63092842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide (CID 114904502) is 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is WHCMUQGJZOLTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3S/c1-18(6-10-4-9(15)7-19-10)12-5-8(14)2-3-11(12)13(16)17/h2-5,7H,6H2,1H3,(H3,16,17).
What are the key properties of 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide?
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 403.14 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114904502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).