N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine

C11H14N3PS — CID 20836057

IUPACN-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine
SMILESCN(C)P(=S)(c1ccccc1)n1ccnc1
InChIInChI=1S/C11H14N3PS/c1-13(2)15(16,14-9-8-12-10-14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyQNWCULQVZGQKHW-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.93
Rot. Bonds3

About N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine

N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine (PubChem CID 20836057) has the molecular formula C11H14N3PS and a molecular weight of 251.30 g/mol. Its IUPAC name is N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine
PubChem CID20836057
Molecular FormulaC11H14N3PS
Molecular Weight251.30 g/mol
Exact Mass251.06
IUPAC NameN-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine
SMILESCN(C)P(=S)(c1ccccc1)n1ccnc1
InChIInChI=1S/C11H14N3PS/c1-13(2)15(16,14-9-8-12-10-14)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyQNWCULQVZGQKHW-UHFFFAOYSA-N
XLogP1.93
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine?
The IUPAC name of N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine (CID 20836057) is N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine.
What is the SMILES notation for N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine?
The canonical SMILES for N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine is CN(C)P(=S)(c1ccccc1)n1ccnc1.
What is the InChIKey of N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine?
The InChIKey is QNWCULQVZGQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3PS/c1-13(2)15(16,14-9-8-12-10-14)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine?
N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine has a molecular weight of 251.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[imidazol-1-yl(phenyl)phosphinothioyl]-N-methylmethanamine is sourced from PubChem (CID 20836057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).