1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene

C13H11N3S3 — CID 154113590

IUPAC1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene
SMILESCc1c(CN=C=S)cc(CN=C=S)cc1CN=C=S
InChIInChI=1S/C13H11N3S3/c1-10-12(5-15-8-18)2-11(4-14-7-17)3-13(10)6-16-9-19/h2-3H,4-6H2,1H3
InChIKeyNPILFPMVWRLUSK-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.80
Rot. Bonds6

About 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene

1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene (PubChem CID 154113590) has the molecular formula C13H11N3S3 and a molecular weight of 305.45 g/mol. Its IUPAC name is 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene.

Molecular Properties

Compound Name1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene
PubChem CID154113590
Molecular FormulaC13H11N3S3
Molecular Weight305.45 g/mol
Exact Mass305.01
IUPAC Name1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene
SMILESCc1c(CN=C=S)cc(CN=C=S)cc1CN=C=S
InChIInChI=1S/C13H11N3S3/c1-10-12(5-15-8-18)2-11(4-14-7-17)3-13(10)6-16-9-19/h2-3H,4-6H2,1H3
InChIKeyNPILFPMVWRLUSK-UHFFFAOYSA-N
XLogP3.80
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene?
The IUPAC name of 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene (CID 154113590) is 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene.
What is the SMILES notation for 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene?
The canonical SMILES for 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene is Cc1c(CN=C=S)cc(CN=C=S)cc1CN=C=S.
What is the InChIKey of 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene?
The InChIKey is NPILFPMVWRLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S3/c1-10-12(5-15-8-18)2-11(4-14-7-17)3-13(10)6-16-9-19/h2-3H,4-6H2,1H3.
What are the key properties of 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene?
1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene has a molecular weight of 305.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene is sourced from PubChem (CID 154113590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).