2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C12H16N2S — CID 2887397

IUPAC2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
InChIKeyCMJOQDLSCOMRQU-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.11
Rot. Bonds2

About 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2887397) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID2887397
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
InChIKeyCMJOQDLSCOMRQU-UHFFFAOYSA-N
XLogP3.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
CID 58152454
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
(6R)-2-amino-5-methyl-6-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile
CID 122485221
N-[(6S)-3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 29063365
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
CID 55026344
(6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine
CID 114748520
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 2887397) is 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCC1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is CMJOQDLSCOMRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3.
What are the key properties of 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2887397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).