4-(2-bromoanilino)thiane-4-carbonitrile

C12H13BrN2S — CID 61317585

IUPAC4-(2-bromoanilino)thiane-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Br)CCSCC1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)15-12(9-14)5-7-16-8-6-12/h1-4,15H,5-8H2
InChIKeyPTXVNCIPXCLAKU-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.65
Rot. Bonds2

About 4-(2-bromoanilino)thiane-4-carbonitrile

4-(2-bromoanilino)thiane-4-carbonitrile (PubChem CID 61317585) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-(2-bromoanilino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-bromoanilino)thiane-4-carbonitrile
PubChem CID61317585
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name4-(2-bromoanilino)thiane-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Br)CCSCC1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)15-12(9-14)5-7-16-8-6-12/h1-4,15H,5-8H2
InChIKeyPTXVNCIPXCLAKU-UHFFFAOYSA-N
XLogP3.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)thiane-4-carbonitrile?
The IUPAC name of 4-(2-bromoanilino)thiane-4-carbonitrile (CID 61317585) is 4-(2-bromoanilino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(2-bromoanilino)thiane-4-carbonitrile?
The canonical SMILES for 4-(2-bromoanilino)thiane-4-carbonitrile is N#CC1(Nc2ccccc2Br)CCSCC1.
What is the InChIKey of 4-(2-bromoanilino)thiane-4-carbonitrile?
The InChIKey is PTXVNCIPXCLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)15-12(9-14)5-7-16-8-6-12/h1-4,15H,5-8H2.
What are the key properties of 4-(2-bromoanilino)thiane-4-carbonitrile?
4-(2-bromoanilino)thiane-4-carbonitrile has a molecular weight of 297.22 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)thiane-4-carbonitrile is sourced from PubChem (CID 61317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).