4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide

C14H25N3O3S — CID 83097118

IUPAC4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)C(CC)(CC)C(N)=S
InChIInChI=1S/C14H25N3O3S/c1-4-14(5-2,12(15)21)13(19)17-7-8-20-9-10(17)11(18)16-6-3/h10H,4-9H2,1-3H3,(H2,15,21)(H,16,18)
InChIKeyXPPIRBLHLUSGGZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP0.44
Rot. Bonds6

About 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide

4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide (PubChem CID 83097118) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide
PubChem CID83097118
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)C(CC)(CC)C(N)=S
InChIInChI=1S/C14H25N3O3S/c1-4-14(5-2,12(15)21)13(19)17-7-8-20-9-10(17)11(18)16-6-3/h10H,4-9H2,1-3H3,(H2,15,21)(H,16,18)
InChIKeyXPPIRBLHLUSGGZ-UHFFFAOYSA-N
XLogP0.44
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethylmorpholine-3,4-dicarboxamide
CID 83106248
4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide
CID 83097501
4-(2-carbamothioyl-2-methylbutanoyl)morpholine-3-carboxamide
CID 83101865
methyl 3-(ethylcarbamoyl)morpholine-4-carboxylate
CID 116657408
3-N-propylmorpholine-3,4-dicarboxamide
CID 83106321
4-(2-amino-2-ethylbutanoyl)morpholine-3-carboxamide
CID 83101952
3-N-ethyl-4-N-propan-2-ylmorpholine-3,4-dicarboxamide
CID 116657396
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103608
N-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]morpholine-3-carboxamide
CID 112605644
4-[3-(tert-butylamino)propanoyl]-N-ethylmorpholine-3-carboxamide
CID 83097999
N-ethyl-4-[3-(ethylamino)propanoyl]morpholine-3-carboxamide
CID 83099263
N-ethyl-4-[2-(2,2,2-trifluoroethylamino)acetyl]morpholine-3-carboxamide
CID 83099413

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide (CID 83097118) is 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide is CCNC(=O)C1COCCN1C(=O)C(CC)(CC)C(N)=S.
What is the InChIKey of 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The InChIKey is XPPIRBLHLUSGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-14(5-2,12(15)21)13(19)17-7-8-20-9-10(17)11(18)16-6-3/h10H,4-9H2,1-3H3,(H2,15,21)(H,16,18).
What are the key properties of 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide?
4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide is sourced from PubChem (CID 83097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).