3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile

C16H13N3S — CID 107804835

IUPAC3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc2ncsc2c1)c1ccccc1
InChIInChI=1S/C16H13N3S/c17-9-8-14(12-4-2-1-3-5-12)19-13-6-7-15-16(10-13)20-11-18-15/h1-7,10-11,14,19H,8H2
InChIKeyPDBFCRCRCUDKAD-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.36
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile

3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile (PubChem CID 107804835) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
PubChem CID107804835
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1ccc2ncsc2c1)c1ccccc1
InChIInChI=1S/C16H13N3S/c17-9-8-14(12-4-2-1-3-5-12)19-13-6-7-15-16(10-13)20-11-18-15/h1-7,10-11,14,19H,8H2
InChIKeyPDBFCRCRCUDKAD-UHFFFAOYSA-N
XLogP4.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile (CID 107804835) is 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile is N#CCC(Nc1ccc2ncsc2c1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile?
The InChIKey is PDBFCRCRCUDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-9-8-14(12-4-2-1-3-5-12)19-13-6-7-15-16(10-13)20-11-18-15/h1-7,10-11,14,19H,8H2.
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile?
3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile has a molecular weight of 279.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 107804835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).