(4-methylphenyl) thiocyanate;triphenylphosphane

C26H22NPS — CID 146308462

IUPAC(4-methylphenyl) thiocyanate;triphenylphosphane
SMILESCc1ccc(SC#N)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H7NS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)10-6-9/h1-15H;2-5H,1H3
InChIKeyPUFPSDMVTCRDDI-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.01
Rot. Bonds4

About (4-methylphenyl) thiocyanate;triphenylphosphane

(4-methylphenyl) thiocyanate;triphenylphosphane (PubChem CID 146308462) has the molecular formula C26H22NPS and a molecular weight of 411.51 g/mol. Its IUPAC name is (4-methylphenyl) thiocyanate;triphenylphosphane.

Molecular Properties

Compound Name(4-methylphenyl) thiocyanate;triphenylphosphane
PubChem CID146308462
Molecular FormulaC26H22NPS
Molecular Weight411.51 g/mol
Exact Mass411.12
IUPAC Name(4-methylphenyl) thiocyanate;triphenylphosphane
SMILESCc1ccc(SC#N)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H7NS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)10-6-9/h1-15H;2-5H,1H3
InChIKeyPUFPSDMVTCRDDI-UHFFFAOYSA-N
XLogP6.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
ethane;triphenylphosphane
CID 90942156
1,3-dimethylbenzene-5-ide;gold(1+);triphenylphosphane
CID 139254816
triphenylphosphane
CID 139056248
platinum;tris(tris(4-methylphenyl)phosphane)
CID 71361072
ethane;tris(4-methylphenyl)phosphane
CID 145151678
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
CID 134901624
plutonium;triphenylphosphane
CID 161300359
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735
triphenylphosphane;yttrium
CID 139917776
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) thiocyanate;triphenylphosphane?
The IUPAC name of (4-methylphenyl) thiocyanate;triphenylphosphane (CID 146308462) is (4-methylphenyl) thiocyanate;triphenylphosphane.
What is the SMILES notation for (4-methylphenyl) thiocyanate;triphenylphosphane?
The canonical SMILES for (4-methylphenyl) thiocyanate;triphenylphosphane is Cc1ccc(SC#N)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) thiocyanate;triphenylphosphane?
The InChIKey is PUFPSDMVTCRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H7NS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-4-8(5-3-7)10-6-9/h1-15H;2-5H,1H3.
What are the key properties of (4-methylphenyl) thiocyanate;triphenylphosphane?
(4-methylphenyl) thiocyanate;triphenylphosphane has a molecular weight of 411.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) thiocyanate;triphenylphosphane is sourced from PubChem (CID 146308462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).