benzamidomethyl(triethyl)phosphanium thiocyanate

C15H23N2OPS — CID 71397985

IUPACbenzamidomethyl(triethyl)phosphanium thiocyanate
SMILESCC[P+](CC)(CC)CNC(=O)c1ccccc1.N#C[S-]
InChIInChI=1S/C14H22NOP.CHNS/c1-4-17(5-2,6-3)12-15-14(16)13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H
InChIKeyQWQOKEZTCWVWFZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.47
Rot. Bonds6

About benzamidomethyl(triethyl)phosphanium thiocyanate

benzamidomethyl(triethyl)phosphanium thiocyanate (PubChem CID 71397985) has the molecular formula C15H23N2OPS and a molecular weight of 310.40 g/mol. Its IUPAC name is benzamidomethyl(triethyl)phosphanium thiocyanate.

Molecular Properties

Compound Namebenzamidomethyl(triethyl)phosphanium thiocyanate
PubChem CID71397985
Molecular FormulaC15H23N2OPS
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Namebenzamidomethyl(triethyl)phosphanium thiocyanate
SMILESCC[P+](CC)(CC)CNC(=O)c1ccccc1.N#C[S-]
InChIInChI=1S/C14H22NOP.CHNS/c1-4-17(5-2,6-3)12-15-14(16)13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H
InChIKeyQWQOKEZTCWVWFZ-UHFFFAOYSA-N
XLogP3.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze benzamidomethyl(triethyl)phosphanium thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
N-ethylbenzamide
CID 160772566
N-ethylbenzamide;hydrochloride
CID 57444995
N-[(2R)-2-ethylpentyl]benzamide
CID 2334822
N-(3-cyanopropyl)benzamide
CID 62666234
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-benzamido-3-methylbutanoic acid
CID 81064617
(2R)-2-benzamidobutane-1-sulfinic acid
CID 10776490
N-(4-benzamido-2-ethoxybutyl)-2-cyanobenzamide
CID 134466501
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
N-hept-2-ynylbenzamide
CID 102291976

Frequently Asked Questions

What is the IUPAC name of benzamidomethyl(triethyl)phosphanium thiocyanate?
The IUPAC name of benzamidomethyl(triethyl)phosphanium thiocyanate (CID 71397985) is benzamidomethyl(triethyl)phosphanium thiocyanate.
What is the SMILES notation for benzamidomethyl(triethyl)phosphanium thiocyanate?
The canonical SMILES for benzamidomethyl(triethyl)phosphanium thiocyanate is CC[P+](CC)(CC)CNC(=O)c1ccccc1.N#C[S-].
What is the InChIKey of benzamidomethyl(triethyl)phosphanium thiocyanate?
The InChIKey is QWQOKEZTCWVWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NOP.CHNS/c1-4-17(5-2,6-3)12-15-14(16)13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H.
What are the key properties of benzamidomethyl(triethyl)phosphanium thiocyanate?
benzamidomethyl(triethyl)phosphanium thiocyanate has a molecular weight of 310.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamidomethyl(triethyl)phosphanium thiocyanate is sourced from PubChem (CID 71397985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).