2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile

C9H11N3S2 — CID 169182632

IUPAC2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile
SMILESN#Cc1c(N)sc2c1N(S)CCCC2
InChIInChI=1S/C9H11N3S2/c10-5-6-8-7(14-9(6)11)3-1-2-4-12(8)13/h13H,1-4,11H2
InChIKeyJNQJUZDJDXIPEW-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.19
Rot. Bonds

About 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile

2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile (PubChem CID 169182632) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile
PubChem CID169182632
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile
SMILESN#Cc1c(N)sc2c1N(S)CCCC2
InChIInChI=1S/C9H11N3S2/c10-5-6-8-7(14-9(6)11)3-1-2-4-12(8)13/h13H,1-4,11H2
InChIKeyJNQJUZDJDXIPEW-UHFFFAOYSA-N
XLogP2.19
TPSA53.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
2-amino-6-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 913228
3-amino-5-pyrrolidin-1-ylthiophene-2,4-dicarbonitrile
CID 102162761
6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210
2-amino-7-(cyclohexylmethyl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-3-carbonitrile
CID 146279844
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
CID 6424413
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
(5S)-2-amino-3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylic acid
CID 99996019
2-amino-3-cyano-N-cyclohexyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 82098264

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile?
The IUPAC name of 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile (CID 169182632) is 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile?
The canonical SMILES for 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile is N#Cc1c(N)sc2c1N(S)CCCC2.
What is the InChIKey of 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile?
The InChIKey is JNQJUZDJDXIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c10-5-6-8-7(14-9(6)11)3-1-2-4-12(8)13/h13H,1-4,11H2.
What are the key properties of 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile?
2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile has a molecular weight of 225.34 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile is sourced from PubChem (CID 169182632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).