N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine

C19H26N2S2 — CID 21080

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine
SMILESc1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
InChIInChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2
InChIKeyCMAUJSNXENPPOF-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.27
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine

N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine (PubChem CID 21080) has the molecular formula C19H26N2S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine
PubChem CID21080
Molecular FormulaC19H26N2S2
Molecular Weight346.56 g/mol
Exact Mass346.15
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine
SMILESc1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
InChIInChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2
InChIKeyCMAUJSNXENPPOF-UHFFFAOYSA-N
XLogP6.27
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine (CID 21080) is N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine is c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine?
The InChIKey is CMAUJSNXENPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine?
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine has a molecular weight of 346.56 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine is sourced from PubChem (CID 21080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).