2,4-diisothiocyanato-1-methylbenzene

C9H6N2S2 — CID 21008

IUPAC2,4-diisothiocyanato-1-methylbenzene
SMILESCc1ccc(N=C=S)cc1N=C=S
InChIInChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKeyNNMVCFPMIBOZCL-UHFFFAOYSA-N
MW206.30 g/mol
LogP3.46
Rot. Bonds2

About 2,4-diisothiocyanato-1-methylbenzene

2,4-diisothiocyanato-1-methylbenzene (PubChem CID 21008) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 2,4-diisothiocyanato-1-methylbenzene.

Molecular Properties

Compound Name2,4-diisothiocyanato-1-methylbenzene
PubChem CID21008
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name2,4-diisothiocyanato-1-methylbenzene
SMILESCc1ccc(N=C=S)cc1N=C=S
InChIInChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKeyNNMVCFPMIBOZCL-UHFFFAOYSA-N
XLogP3.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 53.46
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'}

Analyze 2,4-diisothiocyanato-1-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisothiocyanato-1-methylbenzene?
The IUPAC name of 2,4-diisothiocyanato-1-methylbenzene (CID 21008) is 2,4-diisothiocyanato-1-methylbenzene.
What is the SMILES notation for 2,4-diisothiocyanato-1-methylbenzene?
The canonical SMILES for 2,4-diisothiocyanato-1-methylbenzene is Cc1ccc(N=C=S)cc1N=C=S.
What is the InChIKey of 2,4-diisothiocyanato-1-methylbenzene?
The InChIKey is NNMVCFPMIBOZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3.
What are the key properties of 2,4-diisothiocyanato-1-methylbenzene?
2,4-diisothiocyanato-1-methylbenzene has a molecular weight of 206.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisothiocyanato-1-methylbenzene is sourced from PubChem (CID 21008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).