9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine

C17H32N2S — CID 138727563

IUPAC9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
SMILESCC1CCCCCC2C(C1)S/C(=N\C(C)C)N2C(C)C
InChIInChI=1S/C17H32N2S/c1-12(2)18-17-19(13(3)4)15-10-8-6-7-9-14(5)11-16(15)20-17/h12-16H,6-11H2,1-5H3/b18-17-
InChIKeyNKOHUGCVAJKOPB-ZCXUNETKSA-N
MW296.52 g/mol
LogP4.94
Rot. Bonds2

About 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine

9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine (PubChem CID 138727563) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
PubChem CID138727563
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
SMILESCC1CCCCCC2C(C1)S/C(=N\C(C)C)N2C(C)C
InChIInChI=1S/C17H32N2S/c1-12(2)18-17-19(13(3)4)15-10-8-6-7-9-14(5)11-16(15)20-17/h12-16H,6-11H2,1-5H3/b18-17-
InChIKeyNKOHUGCVAJKOPB-ZCXUNETKSA-N
XLogP4.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.94
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-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
CID 166733007
8-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167191017
9-iodo-9-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-imine
CID 169679992
11-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,11,12,12a-decahydro-3aH-cycloundeca[d][1,3]thiazol-2-imine
CID 169698041
CID 173809971
CID 173809971
CID 173965248
CID 173965248

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine?
The IUPAC name of 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine (CID 138727563) is 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine.
What is the SMILES notation for 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine?
The canonical SMILES for 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine is CC1CCCCCC2C(C1)S/C(=N\C(C)C)N2C(C)C.
What is the InChIKey of 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine?
The InChIKey is NKOHUGCVAJKOPB-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H32N2S/c1-12(2)18-17-19(13(3)4)15-10-8-6-7-9-14(5)11-16(15)20-17/h12-16H,6-11H2,1-5H3/b18-17-.
What are the key properties of 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine?
9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine has a molecular weight of 296.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine is sourced from PubChem (CID 138727563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).