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

C16H29IN2S — CID 166800438

IUPAC10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
SMILESCC(C)/N=C1\SC2C(I)CCCCCCC2N1C(C)C
InChIInChI=1S/C16H29IN2S/c1-11(2)18-16-19(12(3)4)14-10-8-6-5-7-9-13(17)15(14)20-16/h11-15H,5-10H2,1-4H3/b18-16-
InChIKeyNEMMHYNGSQQNGE-VLGSPTGOSA-N
MW408.39 g/mol
LogP5.10
Rot. Bonds2

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

10-iodo-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 166800438) has the molecular formula C16H29IN2S and a molecular weight of 408.39 g/mol. Its IUPAC name is 10-iodo-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 Name10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
PubChem CID166800438
Molecular FormulaC16H29IN2S
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine
SMILESCC(C)/N=C1\SC2C(I)CCCCCCC2N1C(C)C
InChIInChI=1S/C16H29IN2S/c1-11(2)18-16-19(12(3)4)14-10-8-6-5-7-9-13(17)15(14)20-16/h11-15H,5-10H2,1-4H3/b18-16-
InChIKeyNEMMHYNGSQQNGE-VLGSPTGOSA-N
XLogP5.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]thiazol-2-imine
CID 167242586
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
CID 173809971
CID 173809971
1-[(3-ethyl-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-ylidene)amino]ethanethiol
CID 173976775
CID 174045163
CID 174045163
CID 174045701
CID 174045701

Frequently Asked Questions

What is the IUPAC name of 10-iodo-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 10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine (CID 166800438) is 10-iodo-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 10-iodo-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 10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine is CC(C)/N=C1\SC2C(I)CCCCCCC2N1C(C)C.
What is the InChIKey of 10-iodo-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 NEMMHYNGSQQNGE-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H29IN2S/c1-11(2)18-16-19(12(3)4)14-10-8-6-5-7-9-13(17)15(14)20-16/h11-15H,5-10H2,1-4H3/b18-16-.
What are the key properties of 10-iodo-N,3-di(propan-2-yl)-4,5,6,7,8,9,10,10a-octahydro-3aH-cyclonona[d][1,3]thiazol-2-imine?
10-iodo-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 408.39 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodo-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 166800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).