(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

C9H16N2S — CID 166754611

IUPAC(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILESC/N=C1\S[C@H]2CCCCC2N1C
InChIInChI=1S/C9H16N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/b10-9-/t7?,8-/m0/s1
InChIKeyQKEFMWJPSXWWRA-KGYWQRDCSA-N
MW184.31 g/mol
LogP1.96
Rot. Bonds

About (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (PubChem CID 166754611) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
PubChem CID166754611
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILESC/N=C1\S[C@H]2CCCCC2N1C
InChIInChI=1S/C9H16N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/b10-9-/t7?,8-/m0/s1
InChIKeyQKEFMWJPSXWWRA-KGYWQRDCSA-N
XLogP1.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine with MolForge

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Related Compounds

3-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-ylidene)amino]-N,N-dimethylpropan-1-amine
CID 140917731
3-Butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 67281041
N-cyclohexyl-N-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 91622581
(8aS)-N-octyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
CID 138692868
N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 140417903
3-cyclohexyl-N-propan-2-yl-1,3-thiazolidin-2-imine
CID 141114336
CID 148587026
CID 148587026
CID 148894984
CID 148894984
6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 166733216
N-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
CID 399323
N-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine
CID 399324
N-cyclohexyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
CID 399325

Frequently Asked Questions

What is the IUPAC name of (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The IUPAC name of (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (CID 166754611) is (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.
What is the SMILES notation for (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The canonical SMILES for (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is C/N=C1\S[C@H]2CCCCC2N1C.
What is the InChIKey of (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The InChIKey is QKEFMWJPSXWWRA-KGYWQRDCSA-N. The full InChI is InChI=1S/C9H16N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/b10-9-/t7?,8-/m0/s1.
What are the key properties of (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine has a molecular weight of 184.31 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is sourced from PubChem (CID 166754611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).