1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone

C12H16N2OS — CID 103510024

IUPAC1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone
SMILESC=CCNc1sc(C(C)=O)c(N)c1C1CC1
InChIInChI=1S/C12H16N2OS/c1-3-6-14-12-9(8-4-5-8)10(13)11(16-12)7(2)15/h3,8,14H,1,4-6,13H2,2H3
InChIKeyPLNDSUPEWBGNRZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.01
Rot. Bonds5

About 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone

1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone (PubChem CID 103510024) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone
PubChem CID103510024
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone
SMILESC=CCNc1sc(C(C)=O)c(N)c1C1CC1
InChIInChI=1S/C12H16N2OS/c1-3-6-14-12-9(8-4-5-8)10(13)11(16-12)7(2)15/h3,8,14H,1,4-6,13H2,2H3
InChIKeyPLNDSUPEWBGNRZ-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-cyclopropyl-5-(prop-2-enylamino)-N-propylthiophene-2-carboxamide
CID 103510047
1-[3-amino-4-cyclopropyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]ethanone
CID 103526353
3-amino-4-cyclopropyl-5-(propan-2-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103423277
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180
3-amino-N,4-dicyclopropyl-5-(2-methylprop-2-enylamino)thiophene-2-carboxamide
CID 103507326
1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone
CID 103508167
3-amino-4-cyclopropyl-5-[2-(diethylamino)ethylamino]thiophene-2-carboxamide
CID 103424766
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425616
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone (CID 103510024) is 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone is C=CCNc1sc(C(C)=O)c(N)c1C1CC1.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone?
The InChIKey is PLNDSUPEWBGNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-6-14-12-9(8-4-5-8)10(13)11(16-12)7(2)15/h3,8,14H,1,4-6,13H2,2H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone?
1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone has a molecular weight of 236.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-(prop-2-enylamino)thiophen-2-yl]ethanone is sourced from PubChem (CID 103510024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).