(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine

C11H20N2S — CID 12699813

IUPAC(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine
SMILESCCN(CC)C1=N[C@H]2CCCC[C@H]2S1
InChIInChI=1S/C11H20N2S/c1-3-13(4-2)11-12-9-7-5-6-8-10(9)14-11/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVNQRRHLCMSSMQX-VHSXEESVSA-N
MW212.36 g/mol
LogP2.74
Rot. Bonds2

About (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine

(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine (PubChem CID 12699813) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine
PubChem CID12699813
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine
SMILESCCN(CC)C1=N[C@H]2CCCC[C@H]2S1
InChIInChI=1S/C11H20N2S/c1-3-13(4-2)11-12-9-7-5-6-8-10(9)14-11/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVNQRRHLCMSSMQX-VHSXEESVSA-N
XLogP2.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine?
The IUPAC name of (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine (CID 12699813) is (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine is CCN(CC)C1=N[C@H]2CCCC[C@H]2S1.
What is the InChIKey of (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine?
The InChIKey is VNQRRHLCMSSMQX-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-13(4-2)11-12-9-7-5-6-8-10(9)14-11/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine?
(3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine has a molecular weight of 212.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,N-diethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 12699813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).