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

C12H13N3S2 — CID 103729235

IUPAC5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
SMILESCC(C)(NCc1ccc(C#N)s1)c1nccs1
InChIInChI=1S/C12H13N3S2/c1-12(2,11-14-5-6-16-11)15-8-10-4-3-9(7-13)17-10/h3-6,15H,8H2,1-2H3
InChIKeyNROVVPWCWIJETP-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.10
Rot. Bonds4

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

5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile (PubChem CID 103729235) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
PubChem CID103729235
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
SMILESCC(C)(NCc1ccc(C#N)s1)c1nccs1
InChIInChI=1S/C12H13N3S2/c1-12(2,11-14-5-6-16-11)15-8-10-4-3-9(7-13)17-10/h3-6,15H,8H2,1-2H3
InChIKeyNROVVPWCWIJETP-UHFFFAOYSA-N
XLogP3.10
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 71925815
1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile
CID 103527307
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
CID 114132033
5-[[(2-methylpyrazol-3-yl)amino]methyl]thiophene-2-carbonitrile
CID 115702876
N-[(2-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113237093
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115630853
N-[(2-ethylpyrazol-3-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845069
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
CID 103953465
N-[(5-methyl-2-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113258267
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 115654089
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
CID 115675892
N-[(4-methyl-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103828799

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile (CID 103729235) is 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile is CC(C)(NCc1ccc(C#N)s1)c1nccs1.
What is the InChIKey of 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is NROVVPWCWIJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-12(2,11-14-5-6-16-11)15-8-10-4-3-9(7-13)17-10/h3-6,15H,8H2,1-2H3.
What are the key properties of 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile?
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 103729235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).