N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine

C14H18N2S3 — CID 21441506

IUPACN-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
SMILESCC1(NSSc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C14H18N2S3/c1-14(9-5-2-6-10-14)16-19-18-13-15-11-7-3-4-8-12(11)17-13/h3-4,7-8,16H,2,5-6,9-10H2,1H3
InChIKeyOGMUCABOGTXXPR-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.26
Rot. Bonds4

About N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine

N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine (PubChem CID 21441506) has the molecular formula C14H18N2S3 and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
PubChem CID21441506
Molecular FormulaC14H18N2S3
Molecular Weight310.51 g/mol
Exact Mass310.06
IUPAC NameN-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
SMILESCC1(NSSc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C14H18N2S3/c1-14(9-5-2-6-10-14)16-19-18-13-15-11-7-3-4-8-12(11)17-13/h3-4,7-8,16H,2,5-6,9-10H2,1H3
InChIKeyOGMUCABOGTXXPR-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 4819450
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine (CID 21441506) is N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine is CC1(NSSc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine?
The InChIKey is OGMUCABOGTXXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S3/c1-14(9-5-2-6-10-14)16-19-18-13-15-11-7-3-4-8-12(11)17-13/h3-4,7-8,16H,2,5-6,9-10H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine?
N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine has a molecular weight of 310.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine is sourced from PubChem (CID 21441506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).