methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium

C22H21NPS+ — CID 100962959

IUPACmethylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium
SMILESCNC(=S)[P+](/C=C/c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NPS/c1-23-22(25)24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-18H,1H3/p+1/b18-17+
InChIKeyFMQALFHTTVBTLI-ISLYRVAYSA-O
MW362.46 g/mol
LogP4.83
Rot. Bonds5

About methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium

methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium (PubChem CID 100962959) has the molecular formula C22H21NPS+ and a molecular weight of 362.46 g/mol. Its IUPAC name is methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium.

Molecular Properties

Compound Namemethylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium
PubChem CID100962959
Molecular FormulaC22H21NPS+
Molecular Weight362.46 g/mol
Exact Mass362.11
IUPAC Namemethylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium
SMILESCNC(=S)[P+](/C=C/c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NPS/c1-23-22(25)24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-18H,1H3/p+1/b18-17+
InChIKeyFMQALFHTTVBTLI-ISLYRVAYSA-O
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[(E)-2-phenylethenyl]phosphanium
CID 6332815
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
N-(2-phenylethenyl)propanethioamide
CID 118578613
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
3-phenylprop-2-ene-1,1-diol
CID 54432533
iodo-diphenyl-[(E)-2-phenylethenyl]phosphanium
CID 18626597
2-[(E)-1-(methylamino)-3-phenylprop-2-enyl]phenol
CID 101117364
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
1-phenylpent-1-en-4-yn-3-ol
CID 570771
carboxymethyl-diphenyl-(2-phenylethenyl)phosphanium
CID 67815660
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908

Frequently Asked Questions

What is the IUPAC name of methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium?
The IUPAC name of methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium (CID 100962959) is methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium.
What is the SMILES notation for methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium?
The canonical SMILES for methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium is CNC(=S)[P+](/C=C/c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium?
The InChIKey is FMQALFHTTVBTLI-ISLYRVAYSA-O. The full InChI is InChI=1S/C22H20NPS/c1-23-22(25)24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-18H,1H3/p+1/b18-17+.
What are the key properties of methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium?
methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium has a molecular weight of 362.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamothioyl-diphenyl-[(E)-2-phenylethenyl]phosphanium is sourced from PubChem (CID 100962959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).