(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine

C22H25N3S — CID 167265514

IUPAC(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine
SMILESCSN(C)[C@H](c1ccccc1)[C@H](N/C=C1/C=CC=CN1)c1ccccc1
InChIInChI=1S/C22H25N3S/c1-25(26-2)22(19-13-7-4-8-14-19)21(18-11-5-3-6-12-18)24-17-20-15-9-10-16-23-20/h3-17,21-24H,1-2H3/b20-17-/t21-,22-/m1/s1
InChIKeyYOLWFLBQOVRAPN-GTKRQRKWSA-N
MW363.53 g/mol
LogP4.78
Rot. Bonds7

About (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine

(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine (PubChem CID 167265514) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine
PubChem CID167265514
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine
SMILESCSN(C)[C@H](c1ccccc1)[C@H](N/C=C1/C=CC=CN1)c1ccccc1
InChIInChI=1S/C22H25N3S/c1-25(26-2)22(19-13-7-4-8-14-19)21(18-11-5-3-6-12-18)24-17-20-15-9-10-16-23-20/h3-17,21-24H,1-2H3/b20-17-/t21-,22-/m1/s1
InChIKeyYOLWFLBQOVRAPN-GTKRQRKWSA-N
XLogP4.78
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine?
The IUPAC name of (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine (CID 167265514) is (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine.
What is the SMILES notation for (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine?
The canonical SMILES for (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine is CSN(C)[C@H](c1ccccc1)[C@H](N/C=C1/C=CC=CN1)c1ccccc1.
What is the InChIKey of (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine?
The InChIKey is YOLWFLBQOVRAPN-GTKRQRKWSA-N. The full InChI is InChI=1S/C22H25N3S/c1-25(26-2)22(19-13-7-4-8-14-19)21(18-11-5-3-6-12-18)24-17-20-15-9-10-16-23-20/h3-17,21-24H,1-2H3/b20-17-/t21-,22-/m1/s1.
What are the key properties of (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine?
(1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine has a molecular weight of 363.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-methyl-N-methylsulfanyl-1,2-diphenyl-N'-[(Z)-1H-pyridin-2-ylidenemethyl]ethane-1,2-diamine is sourced from PubChem (CID 167265514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).