5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile

C13H18N2OS — CID 79544824

IUPAC5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCOCC2CC2)c1
InChIInChI=1S/C13H18N2OS/c14-7-12-6-13(17-10-12)8-15-4-1-5-16-9-11-2-3-11/h6,10-11,15H,1-5,8-9H2
InChIKeyPIGPLJBMWWKGPB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.53
Rot. Bonds8

About 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile

5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79544824) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
PubChem CID79544824
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCOCC2CC2)c1
InChIInChI=1S/C13H18N2OS/c14-7-12-6-13(17-10-12)8-15-4-1-5-16-9-11-2-3-11/h6,10-11,15H,1-5,8-9H2
InChIKeyPIGPLJBMWWKGPB-UHFFFAOYSA-N
XLogP2.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile (CID 79544824) is 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCCOCC2CC2)c1.
What is the InChIKey of 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is PIGPLJBMWWKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-7-12-6-13(17-10-12)8-15-4-1-5-16-9-11-2-3-11/h6,10-11,15H,1-5,8-9H2.
What are the key properties of 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile?
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79544824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).