3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide

C16H21N3S — CID 64537694

IUPAC3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C(C)c1cccs1)c1ccccc1
InChIInChI=1S/C16H21N3S/c1-12(15-9-6-10-20-15)19(2)11-14(16(17)18)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H3,17,18)
InChIKeyQCGXYWWDQQQDRP-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.46
Rot. Bonds6

About 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide

3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide (PubChem CID 64537694) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide
PubChem CID64537694
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C(C)c1cccs1)c1ccccc1
InChIInChI=1S/C16H21N3S/c1-12(15-9-6-10-20-15)19(2)11-14(16(17)18)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H3,17,18)
InChIKeyQCGXYWWDQQQDRP-UHFFFAOYSA-N
XLogP3.46
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.46
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(1-thiophen-2-ylethyl)amino]-2-phenylpropanoic acid
CID 63068999
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide
CID 113499633
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-phenylpropanimidamide
CID 64538106
3-(dibutylamino)-2-phenylpropanimidamide
CID 64537683
3-[methyl(pentyl)amino]-2-phenylpropanimidamide
CID 64536672
3-[methyl(oxan-4-yl)amino]-2-phenylpropanimidamide
CID 64536474
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
1-methyl-2-(2-methylpropyl)-1-(1-thiophen-2-ylethyl)guanidine
CID 62364330
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
4-methoxy-1-N-methyl-1-N-(1-thiophen-2-ylethyl)butane-1,2-diamine
CID 62478000
3-[methyl(propan-2-yl)amino]-2-phenylpropanethioamide
CID 64535916

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide?
The IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide (CID 64537694) is 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide.
What is the SMILES notation for 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide?
The canonical SMILES for 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide is [H]/N=C(\N)C(CN(C)C(C)c1cccs1)c1ccccc1.
What is the InChIKey of 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide?
The InChIKey is QCGXYWWDQQQDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(15-9-6-10-20-15)19(2)11-14(16(17)18)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H3,17,18).
What are the key properties of 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide?
3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide has a molecular weight of 287.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanimidamide is sourced from PubChem (CID 64537694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).