1,2-diisothiocyanato-3-propylbenzene

C11H10N2S2 — CID 154138240

IUPAC1,2-diisothiocyanato-3-propylbenzene
SMILESCCCc1cccc(N=C=S)c1N=C=S
InChIInChI=1S/C11H10N2S2/c1-2-4-9-5-3-6-10(12-7-14)11(9)13-8-15/h3,5-6H,2,4H2,1H3
InChIKeyYEZZBSRFAJKBPI-UHFFFAOYSA-N
MW234.35 g/mol
LogP4.11
Rot. Bonds4

About 1,2-diisothiocyanato-3-propylbenzene

1,2-diisothiocyanato-3-propylbenzene (PubChem CID 154138240) has the molecular formula C11H10N2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1,2-diisothiocyanato-3-propylbenzene.

Molecular Properties

Compound Name1,2-diisothiocyanato-3-propylbenzene
PubChem CID154138240
Molecular FormulaC11H10N2S2
Molecular Weight234.35 g/mol
Exact Mass234.03
IUPAC Name1,2-diisothiocyanato-3-propylbenzene
SMILESCCCc1cccc(N=C=S)c1N=C=S
InChIInChI=1S/C11H10N2S2/c1-2-4-9-5-3-6-10(12-7-14)11(9)13-8-15/h3,5-6H,2,4H2,1H3
InChIKeyYEZZBSRFAJKBPI-UHFFFAOYSA-N
XLogP4.11
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,2-diethyl-3-isothiocyanatobenzene
CID 122700830
1-ethyl-2-isocyanato-3-propylbenzene
CID 54335177
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
CID 122700738
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-propan-2-yl-6-propylphenyl)methanediimine
CID 141391254
N-(2-propylphenyl)methanimine
CID 126659165
1,3-diisocyanato-2-propylbenzene
CID 141450228
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
N-(2-propylphenyl)ethanimine
CID 67389044
2-ethoxy-1,3-dipropylbenzene
CID 14665558
ethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 169480338
2-ethoxy-3-isothiocyanatopyridine
CID 89239471

Frequently Asked Questions

What is the IUPAC name of 1,2-diisothiocyanato-3-propylbenzene?
The IUPAC name of 1,2-diisothiocyanato-3-propylbenzene (CID 154138240) is 1,2-diisothiocyanato-3-propylbenzene.
What is the SMILES notation for 1,2-diisothiocyanato-3-propylbenzene?
The canonical SMILES for 1,2-diisothiocyanato-3-propylbenzene is CCCc1cccc(N=C=S)c1N=C=S.
What is the InChIKey of 1,2-diisothiocyanato-3-propylbenzene?
The InChIKey is YEZZBSRFAJKBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S2/c1-2-4-9-5-3-6-10(12-7-14)11(9)13-8-15/h3,5-6H,2,4H2,1H3.
What are the key properties of 1,2-diisothiocyanato-3-propylbenzene?
1,2-diisothiocyanato-3-propylbenzene has a molecular weight of 234.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisothiocyanato-3-propylbenzene is sourced from PubChem (CID 154138240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).