3-[(5-cyanothiophen-2-yl)methylamino]propanamide

C9H11N3OS — CID 115919596

IUPAC3-[(5-cyanothiophen-2-yl)methylamino]propanamide
SMILESN#Cc1ccc(CNCCC(N)=O)s1
InChIInChI=1S/C9H11N3OS/c10-5-7-1-2-8(14-7)6-12-4-3-9(11)13/h1-2,12H,3-4,6H2,(H2,11,13)
InChIKeyVOZFRSQMSKXBIJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.58
Rot. Bonds5

About 3-[(5-cyanothiophen-2-yl)methylamino]propanamide

3-[(5-cyanothiophen-2-yl)methylamino]propanamide (PubChem CID 115919596) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-[(5-cyanothiophen-2-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(5-cyanothiophen-2-yl)methylamino]propanamide
PubChem CID115919596
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-[(5-cyanothiophen-2-yl)methylamino]propanamide
SMILESN#Cc1ccc(CNCCC(N)=O)s1
InChIInChI=1S/C9H11N3OS/c10-5-7-1-2-8(14-7)6-12-4-3-9(11)13/h1-2,12H,3-4,6H2,(H2,11,13)
InChIKeyVOZFRSQMSKXBIJ-UHFFFAOYSA-N
XLogP0.58
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.58
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

3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 115675546
3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115675704
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
CID 115675820
4-[(5-chlorothiophen-2-yl)methylamino]butanamide
CID 60863033
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]propanamide?
The IUPAC name of 3-[(5-cyanothiophen-2-yl)methylamino]propanamide (CID 115919596) is 3-[(5-cyanothiophen-2-yl)methylamino]propanamide.
What is the SMILES notation for 3-[(5-cyanothiophen-2-yl)methylamino]propanamide?
The canonical SMILES for 3-[(5-cyanothiophen-2-yl)methylamino]propanamide is N#Cc1ccc(CNCCC(N)=O)s1.
What is the InChIKey of 3-[(5-cyanothiophen-2-yl)methylamino]propanamide?
The InChIKey is VOZFRSQMSKXBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c10-5-7-1-2-8(14-7)6-12-4-3-9(11)13/h1-2,12H,3-4,6H2,(H2,11,13).
What are the key properties of 3-[(5-cyanothiophen-2-yl)methylamino]propanamide?
3-[(5-cyanothiophen-2-yl)methylamino]propanamide has a molecular weight of 209.27 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanothiophen-2-yl)methylamino]propanamide is sourced from PubChem (CID 115919596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).