N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C20H18N2O2S — CID 18206628

IUPACN-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc[nH]c2=S)cc1Cc1ccccc1
InChIInChI=1S/C20H18N2O2S/c1-24-18-10-9-16(13-15(18)12-14-6-3-2-4-7-14)22-19(23)17-8-5-11-21-20(17)25/h2-11,13H,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyKVJJBROXOOAXKU-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.60
Rot. Bonds5

About N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 18206628) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID18206628
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc[nH]c2=S)cc1Cc1ccccc1
InChIInChI=1S/C20H18N2O2S/c1-24-18-10-9-16(13-15(18)12-14-6-3-2-4-7-14)22-19(23)17-8-5-11-21-20(17)25/h2-11,13H,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyKVJJBROXOOAXKU-UHFFFAOYSA-N
XLogP4.60
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 47057728
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38627115
N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
CID 42371636
N-(3-benzyl-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 27038651
N-(3-benzyl-4-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 24571213
N-(3-benzyl-4-methoxyphenyl)-5-bromofuran-2-carboxamide
CID 42372295
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805
2-benzyl-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 55539818
5-acetamido-N-(3-benzyl-4-methoxyphenyl)thiophene-2-carboxamide
CID 24575094
3-amino-N-(3-benzyl-4-methoxyphenyl)pyrazine-2-carboxamide
CID 17443833
N-[4-[(3-benzyl-4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 27038930

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 18206628) is N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is COc1ccc(NC(=O)c2ccc[nH]c2=S)cc1Cc1ccccc1.
What is the InChIKey of N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is KVJJBROXOOAXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-24-18-10-9-16(13-15(18)12-14-6-3-2-4-7-14)22-19(23)17-8-5-11-21-20(17)25/h2-11,13H,12H2,1H3,(H,21,25)(H,22,23).
What are the key properties of N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 18206628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).