(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C10H12N2S — CID 42579961

IUPAC(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C10H12N2S/c1-6-3-2-4-8-9(6)7(5-11)10(12)13-8/h6H,2-4,12H2,1H3/t6-/m1/s1
InChIKeyWATZWLWPXSJZOA-ZCFIWIBFSA-N
MW192.29 g/mol
LogP2.64
Rot. Bonds

About (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 42579961) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID42579961
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C10H12N2S/c1-6-3-2-4-8-9(6)7(5-11)10(12)13-8/h6H,2-4,12H2,1H3/t6-/m1/s1
InChIKeyWATZWLWPXSJZOA-ZCFIWIBFSA-N
XLogP2.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
CID 601417
2-Amino-3-cyano-4-methyl-5-phenylthiophene
CID 308248
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carbonitrile
CID 605976
2-Amino-4,5-dimethyl-thiophene-3-carbonitrile
CID 290236
2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrile
CID 258182
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 42579961) is (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@@H]1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is WATZWLWPXSJZOA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12N2S/c1-6-3-2-4-8-9(6)7(5-11)10(12)13-8/h6H,2-4,12H2,1H3/t6-/m1/s1.
What are the key properties of (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 42579961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).