(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate

C20H26N2O2S — CID 101383918

IUPAC(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate
SMILESC#CCCN(CCC1C=C(CC)CCC1)C(=O)On1ccccc1=S
InChIInChI=1S/C20H26N2O2S/c1-3-5-13-21(15-12-18-10-8-9-17(4-2)16-18)20(23)24-22-14-7-6-11-19(22)25/h1,6-7,11,14,16,18H,4-5,8-10,12-13,15H2,2H3
InChIKeyPYWBXBJZILDPOK-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.62
Rot. Bonds7

About (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate

(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate (PubChem CID 101383918) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate
PubChem CID101383918
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate
SMILESC#CCCN(CCC1C=C(CC)CCC1)C(=O)On1ccccc1=S
InChIInChI=1S/C20H26N2O2S/c1-3-5-13-21(15-12-18-10-8-9-17(4-2)16-18)20(23)24-22-14-7-6-11-19(22)25/h1,6-7,11,14,16,18H,4-5,8-10,12-13,15H2,2H3
InChIKeyPYWBXBJZILDPOK-UHFFFAOYSA-N
XLogP4.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
CID 14921558
(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate
CID 10925653
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
2-(3-ethylcyclohex-2-en-1-yl)acetaldehyde
CID 59679582
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
1-cyclobutyl-N-propyl-N-prop-2-ynylpyrrole-2-carboxamide
CID 114610854
(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
ethyl 4-hydroxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325913
N-but-3-ynyl-N-methylbenzamide
CID 10773933
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26508107

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate (CID 101383918) is (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate is C#CCCN(CCC1C=C(CC)CCC1)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate?
The InChIKey is PYWBXBJZILDPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-5-13-21(15-12-18-10-8-9-17(4-2)16-18)20(23)24-22-14-7-6-11-19(22)25/h1,6-7,11,14,16,18H,4-5,8-10,12-13,15H2,2H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate?
(2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate has a molecular weight of 358.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) N-but-3-ynyl-N-[2-(3-ethylcyclohex-2-en-1-yl)ethyl]carbamate is sourced from PubChem (CID 101383918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).