6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

C14H26N2S — CID 166733216

IUPAC6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILESCC1CCC2C(C1)S/C(=N\C(C)C)N2C(C)C
InChIInChI=1S/C14H26N2S/c1-9(2)15-14-16(10(3)4)12-7-6-11(5)8-13(12)17-14/h9-13H,6-8H2,1-5H3/b15-14-
InChIKeyNMAGZHVXRHUVBE-PFONDFGASA-N
MW254.44 g/mol
LogP3.77
Rot. Bonds2

About 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine

6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (PubChem CID 166733216) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
PubChem CID166733216
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
SMILESCC1CCC2C(C1)S/C(=N\C(C)C)N2C(C)C
InChIInChI=1S/C14H26N2S/c1-9(2)15-14-16(10(3)4)12-7-6-11(5)8-13(12)17-14/h9-13H,6-8H2,1-5H3/b15-14-
InChIKeyNMAGZHVXRHUVBE-PFONDFGASA-N
XLogP3.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 140417903
CID 148587026
CID 148587026
CID 148894984
CID 148894984
(7aS)-N,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 166754611

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The IUPAC name of 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine (CID 166733216) is 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine.
What is the SMILES notation for 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The canonical SMILES for 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is CC1CCC2C(C1)S/C(=N\C(C)C)N2C(C)C.
What is the InChIKey of 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
The InChIKey is NMAGZHVXRHUVBE-PFONDFGASA-N. The full InChI is InChI=1S/C14H26N2S/c1-9(2)15-14-16(10(3)4)12-7-6-11(5)8-13(12)17-14/h9-13H,6-8H2,1-5H3/b15-14-.
What are the key properties of 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine?
6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine has a molecular weight of 254.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine is sourced from PubChem (CID 166733216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).