bis[4-(isothiocyanatomethyl)phenyl]methanone

C17H12N2OS2 — CID 153467778

IUPACbis[4-(isothiocyanatomethyl)phenyl]methanone
SMILESO=C(c1ccc(CN=C=S)cc1)c1ccc(CN=C=S)cc1
InChIInChI=1S/C17H12N2OS2/c20-17(15-5-1-13(2-6-15)9-18-11-21)16-7-3-14(4-8-16)10-19-12-22/h1-8H,9-10H2
InChIKeyHAOCJCNEAOBOIV-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.12
Rot. Bonds6

About bis[4-(isothiocyanatomethyl)phenyl]methanone

bis[4-(isothiocyanatomethyl)phenyl]methanone (PubChem CID 153467778) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is bis[4-(isothiocyanatomethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[4-(isothiocyanatomethyl)phenyl]methanone
PubChem CID153467778
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Namebis[4-(isothiocyanatomethyl)phenyl]methanone
SMILESO=C(c1ccc(CN=C=S)cc1)c1ccc(CN=C=S)cc1
InChIInChI=1S/C17H12N2OS2/c20-17(15-5-1-13(2-6-15)9-18-11-21)16-7-3-14(4-8-16)10-19-12-22/h1-8H,9-10H2
InChIKeyHAOCJCNEAOBOIV-UHFFFAOYSA-N
XLogP4.12
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethenyl-4-(isothiocyanatomethyl)benzene
CID 101237387
3-(isothiocyanatomethyl)-N-methylbenzamide
CID 16664203
1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene
CID 143591920
[4-[4-(chloromethyl)benzoyl]phenyl]-[4-(chloromethyl)phenyl]methanone
CID 71442703
isothiocyanatomethylbenzene;1,2-xylene
CID 175269253
[4-(chloromethyl)phenyl]-(4-methylphenyl)methanone
CID 22000974
2-(4-benzoylphenyl)acetonitrile
CID 12827846
[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 86296649
1,3,5-tris(isothiocyanatomethyl)-2-methylbenzene
CID 154113590
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
(4-chlorophenyl)-[4-(sulfanylmethyl)phenyl]methanone
CID 19689380

Frequently Asked Questions

What is the IUPAC name of bis[4-(isothiocyanatomethyl)phenyl]methanone?
The IUPAC name of bis[4-(isothiocyanatomethyl)phenyl]methanone (CID 153467778) is bis[4-(isothiocyanatomethyl)phenyl]methanone.
What is the SMILES notation for bis[4-(isothiocyanatomethyl)phenyl]methanone?
The canonical SMILES for bis[4-(isothiocyanatomethyl)phenyl]methanone is O=C(c1ccc(CN=C=S)cc1)c1ccc(CN=C=S)cc1.
What is the InChIKey of bis[4-(isothiocyanatomethyl)phenyl]methanone?
The InChIKey is HAOCJCNEAOBOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c20-17(15-5-1-13(2-6-15)9-18-11-21)16-7-3-14(4-8-16)10-19-12-22/h1-8H,9-10H2.
What are the key properties of bis[4-(isothiocyanatomethyl)phenyl]methanone?
bis[4-(isothiocyanatomethyl)phenyl]methanone has a molecular weight of 324.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(isothiocyanatomethyl)phenyl]methanone is sourced from PubChem (CID 153467778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).