2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide

C17H28N4O4S2 — CID 27236176

IUPAC2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide
SMILESCCC(CC)(C(=O)NC(=S)N1CCOCC1)C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C17H28N4O4S2/c1-3-17(4-2,13(22)18-15(26)20-5-9-24-10-6-20)14(23)19-16(27)21-7-11-25-12-8-21/h3-12H2,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyLRVNSYLMKPJKBK-UHFFFAOYSA-N
MW416.57 g/mol
LogP0.26
Rot. Bonds4

About 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide

2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide (PubChem CID 27236176) has the molecular formula C17H28N4O4S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide.

Molecular Properties

Compound Name2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide
PubChem CID27236176
Molecular FormulaC17H28N4O4S2
Molecular Weight416.57 g/mol
Exact Mass416.16
IUPAC Name2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide
SMILESCCC(CC)(C(=O)NC(=S)N1CCOCC1)C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C17H28N4O4S2/c1-3-17(4-2,13(22)18-15(26)20-5-9-24-10-6-20)14(23)19-16(27)21-7-11-25-12-8-21/h3-12H2,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyLRVNSYLMKPJKBK-UHFFFAOYSA-N
XLogP0.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(morpholine-4-carbothioyl)but-2-enamide
CID 13494821
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
CID 2732832
methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate
CID 5368045
4-morpholin-4-yl-4-sulfanylidenebutan-2-one
CID 126484570
butane;N-methylmorpholine-4-carboxamide;propane
CID 143336598
N-(trimethylsilylmethyl)morpholine-4-carbothioamide
CID 15305442
2-(3-methylpentan-3-ylamino)-1-morpholin-4-ylethanone
CID 103746720
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
CID 3421253
N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
CID 2830735
(E)-3-(furan-2-yl)-N-(morpholine-4-carbothioyl)prop-2-enamide
CID 2054544
ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide?
The IUPAC name of 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide (CID 27236176) is 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide.
What is the SMILES notation for 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide?
The canonical SMILES for 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide is CCC(CC)(C(=O)NC(=S)N1CCOCC1)C(=O)NC(=S)N1CCOCC1.
What is the InChIKey of 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide?
The InChIKey is LRVNSYLMKPJKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S2/c1-3-17(4-2,13(22)18-15(26)20-5-9-24-10-6-20)14(23)19-16(27)21-7-11-25-12-8-21/h3-12H2,1-2H3,(H,18,22,26)(H,19,23,27).
What are the key properties of 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide?
2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide has a molecular weight of 416.57 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide is sourced from PubChem (CID 27236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).