3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide

C15H18BrN3S — CID 64538106

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C15H18BrN3S/c1-19(8-13-7-12(16)10-20-13)9-14(15(17)18)11-5-3-2-4-6-11/h2-7,10,14H,8-9H2,1H3,(H3,17,18)
InChIKeyBWQSWGAVVMZIDE-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.66
Rot. Bonds6

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide

3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide (PubChem CID 64538106) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide
PubChem CID64538106
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)Cc1cc(Br)cs1)c1ccccc1
InChIInChI=1S/C15H18BrN3S/c1-19(8-13-7-12(16)10-20-13)9-14(15(17)18)11-5-3-2-4-6-11/h2-7,10,14H,8-9H2,1H3,(H3,17,18)
InChIKeyBWQSWGAVVMZIDE-UHFFFAOYSA-N
XLogP3.66
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.66
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

3-[methyl(pentyl)amino]-2-phenylpropanimidamide
CID 64536672
3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide
CID 113499633
3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide
CID 64537694
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
3-[methyl(oxan-4-yl)amino]-2-phenylpropanimidamide
CID 64536474
3-(dibutylamino)-2-phenylpropanimidamide
CID 64537683
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017742
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997103
1-N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-1-N-methylbutane-1,2-diamine
CID 62475450
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 114904502
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanehydrazide
CID 63584163
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide (CID 64538106) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide is [H]/N=C(\N)C(CN(C)Cc1cc(Br)cs1)c1ccccc1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide?
The InChIKey is BWQSWGAVVMZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-19(8-13-7-12(16)10-20-13)9-14(15(17)18)11-5-3-2-4-6-11/h2-7,10,14H,8-9H2,1H3,(H3,17,18).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide has a molecular weight of 352.30 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide is sourced from PubChem (CID 64538106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).