N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate

C18H33N3O4S3 — CID 50997691

IUPACN,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)CSc1n[nH]c(=S)s1.CCN(CC)CC
InChIInChI=1S/C12H18N2O4S3.C6H15N/c1-2-10(16)18-6-4-3-5-17-7-9(15)8-20-12-14-13-11(19)21-12;1-4-7(5-2)6-3/h2,9,15H,1,3-8H2,(H,13,19);4-6H2,1-3H3
InChIKeyCTLOMPQZIKZKJN-UHFFFAOYSA-N
MW451.68 g/mol
LogP3.53
Rot. Bonds14

About N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate

N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate (PubChem CID 50997691) has the molecular formula C18H33N3O4S3 and a molecular weight of 451.68 g/mol. Its IUPAC name is N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate.

Molecular Properties

Compound NameN,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate
PubChem CID50997691
Molecular FormulaC18H33N3O4S3
Molecular Weight451.68 g/mol
Exact Mass451.16
IUPAC NameN,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)CSc1n[nH]c(=S)s1.CCN(CC)CC
InChIInChI=1S/C12H18N2O4S3.C6H15N/c1-2-10(16)18-6-4-3-5-17-7-9(15)8-20-12-14-13-11(19)21-12;1-4-7(5-2)6-3/h2,9,15H,1,3-8H2,(H,13,19);4-6H2,1-3H3
InChIKeyCTLOMPQZIKZKJN-UHFFFAOYSA-N
XLogP3.53
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 51002297
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 15144521
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-ethoxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 22918013
6-ethoxyhexyl prop-2-enoate
CID 88877184
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
CID 87225352
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
CID 146525602
5-hexoxypentyl prop-2-enoate
CID 141336215
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate?
The IUPAC name of N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate (CID 50997691) is N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate.
What is the SMILES notation for N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate?
The canonical SMILES for N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOCC(O)CSc1n[nH]c(=S)s1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate?
The InChIKey is CTLOMPQZIKZKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3.C6H15N/c1-2-10(16)18-6-4-3-5-17-7-9(15)8-20-12-14-13-11(19)21-12;1-4-7(5-2)6-3/h2,9,15H,1,3-8H2,(H,13,19);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate?
N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate has a molecular weight of 451.68 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;4-[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]butyl prop-2-enoate is sourced from PubChem (CID 50997691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).