butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate

C14H20N2O2S2 — CID 54576022

IUPACbutyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate
SMILESCCCCOC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C14H20N2O2S2/c1-2-3-8-18-13(17)6-9-20-14(19)16-11-12-5-4-7-15-10-12/h4-5,7,10H,2-3,6,8-9,11H2,1H3,(H,16,19)
InChIKeySQJAFGWABZQNTD-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.92
Rot. Bonds8

About butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate

butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate (PubChem CID 54576022) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate
PubChem CID54576022
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Namebutyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate
SMILESCCCCOC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C14H20N2O2S2/c1-2-3-8-18-13(17)6-9-20-14(19)16-11-12-5-4-7-15-10-12/h4-5,7,10H,2-3,6,8-9,11H2,1H3,(H,16,19)
InChIKeySQJAFGWABZQNTD-UHFFFAOYSA-N
XLogP2.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Cyanoethyl(pyridin-3-ylmethyl)dithiocarbamate
CID 54575751
3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127025941
methyl N-(3-pyridinylmethyl)carbamodithioate
CID 676527
(3-amino-3-oxopropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028092
3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028783
3-(Pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid
CID 127028784
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127029082
Ethyl (3-pyridinylmethyl)dithiocarbamate
CID 883671
methyl 3-[[(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbothioyl]amino]propanoate
CID 45266356
2-methoxyethyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
CID 76327058
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
2-diethoxyphosphorylethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028786

Frequently Asked Questions

What is the IUPAC name of butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate?
The IUPAC name of butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate (CID 54576022) is butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate.
What is the SMILES notation for butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate?
The canonical SMILES for butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate is CCCCOC(=O)CCSC(=S)NCc1cccnc1.
What is the InChIKey of butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate?
The InChIKey is SQJAFGWABZQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-2-3-8-18-13(17)6-9-20-14(19)16-11-12-5-4-7-15-10-12/h4-5,7,10H,2-3,6,8-9,11H2,1H3,(H,16,19).
What are the key properties of butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate?
butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate has a molecular weight of 312.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate is sourced from PubChem (CID 54576022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).