1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene

C13H17NS — CID 143591920

IUPAC1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(CN=C=S)cc1
InChIInChI=1S/C13H17NS/c1-4-13(2,3)12-7-5-11(6-8-12)9-14-10-15/h5-8H,4,9H2,1-3H3
InChIKeyPGDFUIIVYMWFRQ-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.98
Rot. Bonds4

About 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene

1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene (PubChem CID 143591920) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene
PubChem CID143591920
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(CN=C=S)cc1
InChIInChI=1S/C13H17NS/c1-4-13(2,3)12-7-5-11(6-8-12)9-14-10-15/h5-8H,4,9H2,1-3H3
InChIKeyPGDFUIIVYMWFRQ-UHFFFAOYSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene (CID 143591920) is 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(CN=C=S)cc1.
What is the InChIKey of 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene?
The InChIKey is PGDFUIIVYMWFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-4-13(2,3)12-7-5-11(6-8-12)9-14-10-15/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene?
1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene has a molecular weight of 219.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 143591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).