4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide

C12H21N3O3S — CID 83097501

IUPAC4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)C(CC)C(N)=S
InChIInChI=1S/C12H21N3O3S/c1-3-8(10(13)19)12(17)15-5-6-18-7-9(15)11(16)14-4-2/h8-9H,3-7H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyUISOOUFZMHLSJD-UHFFFAOYSA-N
MW287.38 g/mol
LogP-0.34
Rot. Bonds5

About 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide

4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide (PubChem CID 83097501) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide
PubChem CID83097501
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)C(CC)C(N)=S
InChIInChI=1S/C12H21N3O3S/c1-3-8(10(13)19)12(17)15-5-6-18-7-9(15)11(16)14-4-2/h8-9H,3-7H2,1-2H3,(H2,13,19)(H,14,16)
InChIKeyUISOOUFZMHLSJD-UHFFFAOYSA-N
XLogP-0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-ethylmorpholine-3,4-dicarboxamide
CID 83106248
4-(2-carbamothioyl-2-ethylbutanoyl)-N-ethylmorpholine-3-carboxamide
CID 83097118
3-N-ethyl-4-N-propan-2-ylmorpholine-3,4-dicarboxamide
CID 116657396
4-(2-amino-4-methylsulfonylbutanoyl)-N-ethylmorpholine-3-carboxamide
CID 83097232
4-(2-amino-2-phenylacetyl)-N-ethylmorpholine-3-carboxamide
CID 83098419
methyl 3-(ethylcarbamoyl)morpholine-4-carboxylate
CID 116657408
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]butanoic acid
CID 83103752
4-(1-amino-1-oxobutan-2-yl)-N-ethylmorpholine-3-carboxamide
CID 83103788
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103608
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]-methylamino]butanoic acid
CID 83104262
3-N-propylmorpholine-3,4-dicarboxamide
CID 83106321
N-ethyl-4-[3-(ethylamino)propanoyl]morpholine-3-carboxamide
CID 83099263

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide (CID 83097501) is 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide is CCNC(=O)C1COCCN1C(=O)C(CC)C(N)=S.
What is the InChIKey of 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide?
The InChIKey is UISOOUFZMHLSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-8(10(13)19)12(17)15-5-6-18-7-9(15)11(16)14-4-2/h8-9H,3-7H2,1-2H3,(H2,13,19)(H,14,16).
What are the key properties of 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide?
4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide has a molecular weight of 287.38 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamothioylbutanoyl)-N-ethylmorpholine-3-carboxamide is sourced from PubChem (CID 83097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).