1-isothiocyanato-2,4-bis(2-methylpropyl)benzene

C15H21NS — CID 122701143

IUPAC1-isothiocyanato-2,4-bis(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(N=C=S)c(CC(C)C)c1
InChIInChI=1S/C15H21NS/c1-11(2)7-13-5-6-15(16-10-17)14(9-13)8-12(3)4/h5-6,9,11-12H,7-8H2,1-4H3
InChIKeyXAOYXJDITNTGHE-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.82
Rot. Bonds5

About 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene

1-isothiocyanato-2,4-bis(2-methylpropyl)benzene (PubChem CID 122701143) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-2,4-bis(2-methylpropyl)benzene
PubChem CID122701143
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-isothiocyanato-2,4-bis(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(N=C=S)c(CC(C)C)c1
InChIInChI=1S/C15H21NS/c1-11(2)7-13-5-6-15(16-10-17)14(9-13)8-12(3)4/h5-6,9,11-12H,7-8H2,1-4H3
InChIKeyXAOYXJDITNTGHE-UHFFFAOYSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
CID 122700738
4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
CID 23154245
2-methoxy-1,4-bis(2-methylpropyl)benzene
CID 91036364
1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
CID 137390617
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
N'-[4-(2-methylpropyl)phenyl]methanediimine
CID 142719405
4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
CID 22003355
6-(2-methylpropyl)-1,4-benzodioxine
CID 57144989
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile
CID 155973458
1,1,4,4-tetramethyl-6-(2-methylpropyl)-2,3-dihydronaphthalene
CID 59409873
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene?
The IUPAC name of 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene (CID 122701143) is 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene.
What is the SMILES notation for 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene?
The canonical SMILES for 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene is CC(C)Cc1ccc(N=C=S)c(CC(C)C)c1.
What is the InChIKey of 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene?
The InChIKey is XAOYXJDITNTGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-11(2)7-13-5-6-15(16-10-17)14(9-13)8-12(3)4/h5-6,9,11-12H,7-8H2,1-4H3.
What are the key properties of 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene?
1-isothiocyanato-2,4-bis(2-methylpropyl)benzene has a molecular weight of 247.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2,4-bis(2-methylpropyl)benzene is sourced from PubChem (CID 122701143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).