1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone

C12H18N2OS2 — CID 106199132

IUPAC1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(NCC=C(C)C)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2OS2/c1-7(2)5-6-14-12-11(16-4)9(13)10(17-12)8(3)15/h5,14H,6,13H2,1-4H3
InChIKeyBQESZSXWWSCVKO-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.63
Rot. Bonds5

About 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 106199132) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID106199132
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(NCC=C(C)C)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2OS2/c1-7(2)5-6-14-12-11(16-4)9(13)10(17-12)8(3)15/h5,14H,6,13H2,1-4H3
InChIKeyBQESZSXWWSCVKO-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 106199138
1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
CID 103505961
1-[3-amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]ethanone
CID 103506026
3-amino-N-ethyl-5-(2-methylprop-2-enylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103507338
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103505802
1-[3-amino-5-[(4-ethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103508345
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
3-amino-5-(2-methylpropylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103423765
methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
CID 106199151
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103505688
3-amino-N-ethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425798

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone (CID 106199132) is 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone is CSc1c(NCC=C(C)C)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is BQESZSXWWSCVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-7(2)5-6-14-12-11(16-4)9(13)10(17-12)8(3)15/h5,14H,6,13H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 270.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 106199132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).