2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile

C14H15N3S — CID 107804874

IUPAC2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H15N3S/c15-8-10-3-1-2-4-12(10)17-11-5-6-13-14(7-11)18-9-16-13/h5-7,9-10,12,17H,1-4H2
InChIKeyBDAYCODEBNVUOV-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.79
Rot. Bonds2

About 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile

2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile (PubChem CID 107804874) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile
PubChem CID107804874
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H15N3S/c15-8-10-3-1-2-4-12(10)17-11-5-6-13-14(7-11)18-9-16-13/h5-7,9-10,12,17H,1-4H2
InChIKeyBDAYCODEBNVUOV-UHFFFAOYSA-N
XLogP3.79
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile (CID 107804874) is 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile is N#CC1CCCCC1Nc1ccc2ncsc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is BDAYCODEBNVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c15-8-10-3-1-2-4-12(10)17-11-5-6-13-14(7-11)18-9-16-13/h5-7,9-10,12,17H,1-4H2.
What are the key properties of 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile?
2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107804874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).