(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate

C21H22N2OS2Se — CID 101064636

IUPAC(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate
SMILESCCCC/N=C(/On1ccccc1=S)c1sccc1[Se]Cc1ccccc1
InChIInChI=1S/C21H22N2OS2Se/c1-2-3-13-22-21(24-23-14-8-7-11-19(23)25)20-18(12-15-26-20)27-16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3/b22-21+
InChIKeyRJQAMSYBAIAPRJ-QURGRASLSA-N
MW461.51 g/mol
LogP4.48
Rot. Bonds8

About (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate

(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate (PubChem CID 101064636) has the molecular formula C21H22N2OS2Se and a molecular weight of 461.51 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate
PubChem CID101064636
Molecular FormulaC21H22N2OS2Se
Molecular Weight461.51 g/mol
Exact Mass462.03
IUPAC Name(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate
SMILESCCCC/N=C(/On1ccccc1=S)c1sccc1[Se]Cc1ccccc1
InChIInChI=1S/C21H22N2OS2Se/c1-2-3-13-22-21(24-23-14-8-7-11-19(23)25)20-18(12-15-26-20)27-16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3/b22-21+
InChIKeyRJQAMSYBAIAPRJ-QURGRASLSA-N
XLogP4.48
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate
CID 139266064
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
CID 14921558
ethyl N-butylbenzenecarboximidate
CID 19093178
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
N,N'-dibutyl-N-hydroxybenzenecarboximidamide
CID 87477851
N'-butyl-N-ethyl-3-phenylpropanimidamide
CID 15880906
N'-butyl-N-diphenoxyphosphoryl-2-phenylethanimidamide
CID 46225477
N-butyl-1-pyridin-2-ylethanimine
CID 583773
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
CID 64585013

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate (CID 101064636) is (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate is CCCC/N=C(/On1ccccc1=S)c1sccc1[Se]Cc1ccccc1.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate?
The InChIKey is RJQAMSYBAIAPRJ-QURGRASLSA-N. The full InChI is InChI=1S/C21H22N2OS2Se/c1-2-3-13-22-21(24-23-14-8-7-11-19(23)25)20-18(12-15-26-20)27-16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3/b22-21+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate?
(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate has a molecular weight of 461.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate is sourced from PubChem (CID 101064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).