3-amino-4-(1,4-thiazepan-4-yl)benzonitrile

C12H15N3S — CID 61419128

IUPAC3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCSCC2)c(N)c1
InChIInChI=1S/C12H15N3S/c13-9-10-2-3-12(11(14)8-10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,14H2
InChIKeyDJCLUSMCRZSXKQ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.08
Rot. Bonds1

About 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile

3-amino-4-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 61419128) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID61419128
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCSCC2)c(N)c1
InChIInChI=1S/C12H15N3S/c13-9-10-2-3-12(11(14)8-10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,14H2
InChIKeyDJCLUSMCRZSXKQ-UHFFFAOYSA-N
XLogP2.08
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile (CID 61419128) is 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile is N#Cc1ccc(N2CCCSCC2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is DJCLUSMCRZSXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-9-10-2-3-12(11(14)8-10)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7,14H2.
What are the key properties of 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile?
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 61419128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).