(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate

C14H20N2O3S — CID 14921558

IUPAC(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
SMILESCCCCN(C(=O)On1ccccc1=S)C(=O)C(C)C
InChIInChI=1S/C14H20N2O3S/c1-4-5-9-15(13(17)11(2)3)14(18)19-16-10-7-6-8-12(16)20/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyPKTXNWBKPIGRMD-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.05
Rot. Bonds5

About (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate

(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate (PubChem CID 14921558) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
PubChem CID14921558
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
SMILESCCCCN(C(=O)On1ccccc1=S)C(=O)C(C)C
InChIInChI=1S/C14H20N2O3S/c1-4-5-9-15(13(17)11(2)3)14(18)19-16-10-7-6-8-12(16)20/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyPKTXNWBKPIGRMD-UHFFFAOYSA-N
XLogP3.05
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) 3-benzylselanyl-N-butylthiophene-2-carboximidate
CID 101064636
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
N-butyl-N,2-dimethylpropanamide
CID 21413636
N-butyl-N-ethyl-2-phenoxypropanamide
CID 2915016
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
N,N-dibutyl-2-phenoxybutanamide
CID 3492483
[butyl(propan-2-yl)amino] benzoate
CID 163908227
2-[butyl(methyl)amino]-N-ethyl-N-phenylpropanamide
CID 78821968

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate (CID 14921558) is (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate is CCCCN(C(=O)On1ccccc1=S)C(=O)C(C)C.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate?
The InChIKey is PKTXNWBKPIGRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-5-9-15(13(17)11(2)3)14(18)19-16-10-7-6-8-12(16)20/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate?
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate has a molecular weight of 296.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate is sourced from PubChem (CID 14921558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).