5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile

C12H18N2S — CID 115673653

IUPAC5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
SMILESCCC(C)(CC)NCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-4-12(3,5-2)14-8-11-6-10(7-13)9-15-11/h6,9,14H,4-5,8H2,1-3H3
InChIKeyJIAINJCMYWPRIW-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.29
Rot. Bonds5

About 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile

5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile (PubChem CID 115673653) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
PubChem CID115673653
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
SMILESCCC(C)(CC)NCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-4-12(3,5-2)14-8-11-6-10(7-13)9-15-11/h6,9,14H,4-5,8H2,1-3H3
InChIKeyJIAINJCMYWPRIW-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile (CID 115673653) is 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile is CCC(C)(CC)NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is JIAINJCMYWPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-12(3,5-2)14-8-11-6-10(7-13)9-15-11/h6,9,14H,4-5,8H2,1-3H3.
What are the key properties of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile?
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).