3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile

C15H17N3S2 — CID 79635939

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nc3ccccc3s2)C1
InChIInChI=1S/C15H17N3S2/c1-17-15(10-16)8-4-5-11(9-15)19-14-18-12-6-2-3-7-13(12)20-14/h2-3,6-7,11,17H,4-5,8-9H2,1H3
InChIKeyLRSRLFOLPKTUDJ-UHFFFAOYSA-N
MW303.46 g/mol
LogP3.81
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79635939) has the molecular formula C15H17N3S2 and a molecular weight of 303.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79635939
Molecular FormulaC15H17N3S2
Molecular Weight303.46 g/mol
Exact Mass303.09
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nc3ccccc3s2)C1
InChIInChI=1S/C15H17N3S2/c1-17-15(10-16)8-4-5-11(9-15)19-14-18-12-6-2-3-7-13(12)20-14/h2-3,6-7,11,17H,4-5,8-9H2,1H3
InChIKeyLRSRLFOLPKTUDJ-UHFFFAOYSA-N
XLogP3.81
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79636479
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 4819450
1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carbonitrile
CID 79637008
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
CID 104632302
1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 79650632

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile (CID 79635939) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Sc2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is LRSRLFOLPKTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S2/c1-17-15(10-16)8-4-5-11(9-15)19-14-18-12-6-2-3-7-13(12)20-14/h2-3,6-7,11,17H,4-5,8-9H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 303.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79635939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).