5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile

C11H11N3S2 — CID 115675946

IUPAC5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1cnc(CNCc2ccc(C#N)s2)s1
InChIInChI=1S/C11H11N3S2/c1-8-5-14-11(15-8)7-13-6-10-3-2-9(4-12)16-10/h2-3,5,13H,6-7H2,1H3
InChIKeyVXPCCUJCNZQUOZ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.67
Rot. Bonds4

About 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile

5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675946) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675946
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1cnc(CNCc2ccc(C#N)s2)s1
InChIInChI=1S/C11H11N3S2/c1-8-5-14-11(15-8)7-13-6-10-3-2-9(4-12)16-10/h2-3,5,13H,6-7H2,1H3
InChIKeyVXPCCUJCNZQUOZ-UHFFFAOYSA-N
XLogP2.67
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 115655848
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 115655838
5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675721
5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675324
5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675768
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115655831
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
N,N-diethyl-5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 103700618
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(4-phenylthiophen-2-yl)methanamine
CID 103700656
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile (CID 115675946) is 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile is Cc1cnc(CNCc2ccc(C#N)s2)s1.
What is the InChIKey of 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is VXPCCUJCNZQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S2/c1-8-5-14-11(15-8)7-13-6-10-3-2-9(4-12)16-10/h2-3,5,13H,6-7H2,1H3.
What are the key properties of 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile?
5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).