isocyanatobenzene;isothiocyanic acid;toluene

C16H15N3OS2 — CID 173099253

IUPACisocyanatobenzene;isothiocyanic acid;toluene
SMILESCc1ccccc1.N=C=S.N=C=S.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C7H8.2CHNS/c9-6-8-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;2*2-1-3/h1-5H;2-6H,1H3;2*2H
InChIKeyRORYMDKNPVNFEO-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.98
Rot. Bonds1

About isocyanatobenzene;isothiocyanic acid;toluene

isocyanatobenzene;isothiocyanic acid;toluene (PubChem CID 173099253) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is isocyanatobenzene;isothiocyanic acid;toluene.

Molecular Properties

Compound Nameisocyanatobenzene;isothiocyanic acid;toluene
PubChem CID173099253
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Nameisocyanatobenzene;isothiocyanic acid;toluene
SMILESCc1ccccc1.N=C=S.N=C=S.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C7H8.2CHNS/c9-6-8-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;2*2-1-3/h1-5H;2-6H,1H3;2*2H
InChIKeyRORYMDKNPVNFEO-UHFFFAOYSA-N
XLogP4.98
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
isothiocyanic acid;toluene
CID 87226485
(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;methylsulfanylmethane
CID 160823908
benzene;ethane;isocyanatobenzene;propane
CID 158706801
isothiocyanatobenzene;isothiocyanic acid
CID 87534158
isocyanic acid;methane;toluene
CID 175045827
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
2-amino-4-methylbenzoic acid;isocyanatobenzene
CID 159310855
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;isothiocyanic acid;toluene?
The IUPAC name of isocyanatobenzene;isothiocyanic acid;toluene (CID 173099253) is isocyanatobenzene;isothiocyanic acid;toluene.
What is the SMILES notation for isocyanatobenzene;isothiocyanic acid;toluene?
The canonical SMILES for isocyanatobenzene;isothiocyanic acid;toluene is Cc1ccccc1.N=C=S.N=C=S.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;isothiocyanic acid;toluene?
The InChIKey is RORYMDKNPVNFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H8.2CHNS/c9-6-8-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;2*2-1-3/h1-5H;2-6H,1H3;2*2H.
What are the key properties of isocyanatobenzene;isothiocyanic acid;toluene?
isocyanatobenzene;isothiocyanic acid;toluene has a molecular weight of 329.45 g/mol, XLogP of 4.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;isothiocyanic acid;toluene is sourced from PubChem (CID 173099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).