3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile

C14H22N4S2 — CID 103421393

IUPAC3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(N2CCN(CC(C)C)CC2)sc(C#N)c1N
InChIInChI=1S/C14H22N4S2/c1-10(2)9-17-4-6-18(7-5-17)14-13(19-3)12(16)11(8-15)20-14/h10H,4-7,9,16H2,1-3H3
InChIKeySEZZAVQCHDHWTF-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.70
Rot. Bonds4

About 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103421393) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103421393
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(N2CCN(CC(C)C)CC2)sc(C#N)c1N
InChIInChI=1S/C14H22N4S2/c1-10(2)9-17-4-6-18(7-5-17)14-13(19-3)12(16)11(8-15)20-14/h10H,4-7,9,16H2,1-3H3
InChIKeySEZZAVQCHDHWTF-UHFFFAOYSA-N
XLogP2.70
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(4-ethylpiperazin-1-yl)-4-methylsulfanylthiophene-2-carbonitrile
CID 103418714
3-amino-4-methylsulfanyl-5-morpholin-4-ylthiophene-2-carbonitrile
CID 103419029
3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
CID 103422654
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
CID 103506671
3-amino-5-[2-(4-methylpiperazin-1-yl)ethylamino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103432405
3-amino-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419314
5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103381614
3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103505866
3-amino-5-pyrrolidin-1-ylthiophene-2,4-dicarbonitrile
CID 102162761
3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 106840057
1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103419298
3-amino-5-[ethyl(methyl)amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103420862

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile (CID 103421393) is 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(N2CCN(CC(C)C)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is SEZZAVQCHDHWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-10(2)9-17-4-6-18(7-5-17)14-13(19-3)12(16)11(8-15)20-14/h10H,4-7,9,16H2,1-3H3.
What are the key properties of 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 310.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103421393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).