1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene

C12H12N2S2 — CID 19049780

IUPAC1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(CN=C=S)CN=C=S)cc1
InChIInChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-13-8-15)7-14-9-16/h2-5,12H,6-7H2,1H3
InChIKeyKELVQPFQOKXMTK-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.28
Rot. Bonds5

About 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene

1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene (PubChem CID 19049780) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene
PubChem CID19049780
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(CN=C=S)CN=C=S)cc1
InChIInChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-13-8-15)7-14-9-16/h2-5,12H,6-7H2,1H3
InChIKeyKELVQPFQOKXMTK-UHFFFAOYSA-N
XLogP3.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene (CID 19049780) is 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene is Cc1ccc(C(CN=C=S)CN=C=S)cc1.
What is the InChIKey of 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene?
The InChIKey is KELVQPFQOKXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-10-2-4-11(5-3-10)12(6-13-8-15)7-14-9-16/h2-5,12H,6-7H2,1H3.
What are the key properties of 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene?
1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene has a molecular weight of 248.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene is sourced from PubChem (CID 19049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).