N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane

C13H18N2S3 — CID 88655947

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
SMILESS.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.H2S/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;/h4-5,8-10,15H,1-3,6-7H2;1H2
InChIKeyYADJYPCJAPYLLT-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.34
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane (PubChem CID 88655947) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
PubChem CID88655947
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
SMILESS.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.H2S/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;/h4-5,8-10,15H,1-3,6-7H2;1H2
InChIKeyYADJYPCJAPYLLT-UHFFFAOYSA-N
XLogP4.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 88802401
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
CID 159128768
2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
CID 175412087
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-amine
CID 175034496
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane (CID 88655947) is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane is S.c1ccc2sc(SNC3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane?
The InChIKey is YADJYPCJAPYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2.H2S/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;/h4-5,8-10,15H,1-3,6-7H2;1H2.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane?
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane has a molecular weight of 298.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane is sourced from PubChem (CID 88655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).