3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

C11H20N2S — CID 67281041

IUPAC3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILES[H]/N=C1\SC2CCCCC2N1CCCC
InChIInChI=1S/C11H20N2S/c1-2-3-8-13-9-6-4-5-7-10(9)14-11(13)12/h9-10,12H,2-8H2,1H3/b12-11-
InChIKeyQDFRLRNCUJXMEC-QXMHVHEDSA-N
MW212.36 g/mol
LogP3.08
Rot. Bonds3

About 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (PubChem CID 67281041) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
PubChem CID67281041
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILES[H]/N=C1\SC2CCCCC2N1CCCC
InChIInChI=1S/C11H20N2S/c1-2-3-8-13-9-6-4-5-7-10(9)14-11(13)12/h9-10,12H,2-8H2,1H3/b12-11-
InChIKeyQDFRLRNCUJXMEC-QXMHVHEDSA-N
XLogP3.08
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine with MolForge

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Related Compounds

Hexahydro-thiazolo[3,4-a]pyridin-(3Z)-ylideneamine
CID 44393495
N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 140417903
2-(1-Methylpyrrolidin-2-yl)ethyl carbamimidothioate
CID 164875563
(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 166754611
3-Cyclohexyl-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 167458143
3-Cyclohexyl-1,3-thiazolidin-2-imine
CID 167458153
3-Cyclohexyl-5,5-dimethyl-1,3-thiazolidin-2-imine
CID 167458195
3-Cyclohexyl-5,5-dimethyl-1,3-thiazolidin-2-imine
CID 172201741
3-Ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine
CID 57375407
3-Ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
CID 57375408

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The IUPAC name of 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (CID 67281041) is 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is [H]/N=C1\SC2CCCCC2N1CCCC.
What is the InChIKey of 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The InChIKey is QDFRLRNCUJXMEC-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H20N2S/c1-2-3-8-13-9-6-4-5-7-10(9)14-11(13)12/h9-10,12H,2-8H2,1H3/b12-11-.
What are the key properties of 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine has a molecular weight of 212.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is sourced from PubChem (CID 67281041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).