3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile

C14H21N3O2S2 — CID 103417947

IUPAC3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN(CC1CCCCC1)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C14H21N3O2S2/c1-17(9-10-6-4-3-5-7-10)14-13(21(2,18)19)12(16)11(8-15)20-14/h10H,3-7,9,16H2,1-2H3
InChIKeyARPFRWJEPQMQAZ-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.62
Rot. Bonds4

About 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile

3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile (PubChem CID 103417947) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
PubChem CID103417947
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN(CC1CCCCC1)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C14H21N3O2S2/c1-17(9-10-6-4-3-5-7-10)14-13(21(2,18)19)12(16)11(8-15)20-14/h10H,3-7,9,16H2,1-2H3
InChIKeyARPFRWJEPQMQAZ-UHFFFAOYSA-N
XLogP2.62
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-[ethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
CID 103420922
1-[3-amino-5-[cyclopropylmethyl(methyl)amino]-4-methylsulfonylthiophen-2-yl]ethanone
CID 103509618
3-amino-5-[cyclopentylmethyl(methyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103422148
3-amino-5-[cyclobutylmethyl(methyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103421473
ethyl 4-amino-5-cyano-2-[cyclobutylmethyl(methyl)amino]thiophene-3-carboxylate
CID 103421475
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
CID 103509183
3-amino-5-(cyclopentylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103423960
1-[3-amino-5-[cyclohexylmethyl(methyl)amino]-4-cyclopropylthiophen-2-yl]ethanone
CID 103417945
3-amino-5-[cyclopentylmethyl(methyl)amino]-4-methylsulfanylthiophene-2-carboxamide
CID 103422116
N-(cyclohexylmethyl)-N-methylmethanesulfonamide
CID 60728833
3-amino-5-[cyclohexylmethyl(methyl)amino]-4-cyclopropylthiophene-2-carboxamide
CID 103417931
3-amino-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile (CID 103417947) is 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile is CN(CC1CCCCC1)c1sc(C#N)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The InChIKey is ARPFRWJEPQMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-17(9-10-6-4-3-5-7-10)14-13(21(2,18)19)12(16)11(8-15)20-14/h10H,3-7,9,16H2,1-2H3.
What are the key properties of 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile has a molecular weight of 327.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[cyclohexylmethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103417947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).