N-isothiocyanato-2,4-dimethylpentan-3-imine

C8H14N2S — CID 134862053

IUPACN-isothiocyanato-2,4-dimethylpentan-3-imine
SMILESCC(C)C(=NN=C=S)C(C)C
InChIInChI=1S/C8H14N2S/c1-6(2)8(7(3)4)10-9-5-11/h6-7H,1-4H3
InChIKeyIVSDOJBJWCRXJQ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.76
Rot. Bonds3

About N-isothiocyanato-2,4-dimethylpentan-3-imine

N-isothiocyanato-2,4-dimethylpentan-3-imine (PubChem CID 134862053) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is N-isothiocyanato-2,4-dimethylpentan-3-imine.

Molecular Properties

Compound NameN-isothiocyanato-2,4-dimethylpentan-3-imine
PubChem CID134862053
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC NameN-isothiocyanato-2,4-dimethylpentan-3-imine
SMILESCC(C)C(=NN=C=S)C(C)C
InChIInChI=1S/C8H14N2S/c1-6(2)8(7(3)4)10-9-5-11/h6-7H,1-4H3
InChIKeyIVSDOJBJWCRXJQ-UHFFFAOYSA-N
XLogP2.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-3-pentanone 2-(2-methyl-1-(1-methylethyl)propylidene)hydrazone
CID 12704925
(E)-4-methyl-N-[(Z)-4-methylpentan-2-ylideneamino]pentan-2-imine
CID 13539589
(E)-4-methyl-N-[(E)-4-methylpentan-2-ylideneamino]pentan-2-imine
CID 13539590
(E)-2-methyl-N-[(Z)-2-methylpentan-3-ylideneamino]pentan-3-imine
CID 134897201
4-methyl-N-(4-methylpentan-2-ylideneamino)pentan-2-imine
CID 54097516
(E)-2-methyl-N-(pentan-3-ylideneamino)pentan-3-imine
CID 121217233
2-methyl-N-(2-methylpentan-3-ylideneamino)pentan-3-imine
CID 131880639

Frequently Asked Questions

What is the IUPAC name of N-isothiocyanato-2,4-dimethylpentan-3-imine?
The IUPAC name of N-isothiocyanato-2,4-dimethylpentan-3-imine (CID 134862053) is N-isothiocyanato-2,4-dimethylpentan-3-imine.
What is the SMILES notation for N-isothiocyanato-2,4-dimethylpentan-3-imine?
The canonical SMILES for N-isothiocyanato-2,4-dimethylpentan-3-imine is CC(C)C(=NN=C=S)C(C)C.
What is the InChIKey of N-isothiocyanato-2,4-dimethylpentan-3-imine?
The InChIKey is IVSDOJBJWCRXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6(2)8(7(3)4)10-9-5-11/h6-7H,1-4H3.
What are the key properties of N-isothiocyanato-2,4-dimethylpentan-3-imine?
N-isothiocyanato-2,4-dimethylpentan-3-imine has a molecular weight of 170.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isothiocyanato-2,4-dimethylpentan-3-imine is sourced from PubChem (CID 134862053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).