4-[(4-cyanothiophen-2-yl)methylamino]butanamide

C10H13N3OS — CID 79613775

IUPAC4-[(4-cyanothiophen-2-yl)methylamino]butanamide
SMILESN#Cc1csc(CNCCCC(N)=O)c1
InChIInChI=1S/C10H13N3OS/c11-5-8-4-9(15-7-8)6-13-3-1-2-10(12)14/h4,7,13H,1-3,6H2,(H2,12,14)
InChIKeyUHICGYDWBUKFJE-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.97
Rot. Bonds6

About 4-[(4-cyanothiophen-2-yl)methylamino]butanamide

4-[(4-cyanothiophen-2-yl)methylamino]butanamide (PubChem CID 79613775) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-[(4-cyanothiophen-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(4-cyanothiophen-2-yl)methylamino]butanamide
PubChem CID79613775
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-[(4-cyanothiophen-2-yl)methylamino]butanamide
SMILESN#Cc1csc(CNCCCC(N)=O)c1
InChIInChI=1S/C10H13N3OS/c11-5-8-4-9(15-7-8)6-13-3-1-2-10(12)14/h4,7,13H,1-3,6H2,(H2,12,14)
InChIKeyUHICGYDWBUKFJE-UHFFFAOYSA-N
XLogP0.97
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
CID 79544824
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
CID 115711758
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]butanamide?
The IUPAC name of 4-[(4-cyanothiophen-2-yl)methylamino]butanamide (CID 79613775) is 4-[(4-cyanothiophen-2-yl)methylamino]butanamide.
What is the SMILES notation for 4-[(4-cyanothiophen-2-yl)methylamino]butanamide?
The canonical SMILES for 4-[(4-cyanothiophen-2-yl)methylamino]butanamide is N#Cc1csc(CNCCCC(N)=O)c1.
What is the InChIKey of 4-[(4-cyanothiophen-2-yl)methylamino]butanamide?
The InChIKey is UHICGYDWBUKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c11-5-8-4-9(15-7-8)6-13-3-1-2-10(12)14/h4,7,13H,1-3,6H2,(H2,12,14).
What are the key properties of 4-[(4-cyanothiophen-2-yl)methylamino]butanamide?
4-[(4-cyanothiophen-2-yl)methylamino]butanamide has a molecular weight of 223.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanothiophen-2-yl)methylamino]butanamide is sourced from PubChem (CID 79613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).