1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one

C16H20N2OS2 — CID 103431839

IUPAC1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2ccccc2C)c(SC)c1N
InChIInChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18-9-11-8-6-5-7-10(11)2/h5-8,18H,4,9,17H2,1-3H3
InChIKeyACDQUWQIUBNXMG-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103431839) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103431839
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCc2ccccc2C)c(SC)c1N
InChIInChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18-9-11-8-6-5-7-10(11)2/h5-8,18H,4,9,17H2,1-3H3
InChIKeyACDQUWQIUBNXMG-UHFFFAOYSA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 106199138
3-amino-4-cyano-5-[(2-methylphenyl)methylamino]thiophene-2-carboxamide
CID 103432089
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103507750
1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
CID 103526629
1-[3-amino-5-(dicyclopropylmethylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508519
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106044735
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106045160
3-amino-5-(2-methylpropylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103423765
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103505688
N-[3-[(2-methylphenyl)methylamino]phenyl]propanamide
CID 28661897

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103431839) is 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCc2ccccc2C)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is ACDQUWQIUBNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18-9-11-8-6-5-7-10(11)2/h5-8,18H,4,9,17H2,1-3H3.
What are the key properties of 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 320.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103431839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).