4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide

C11H21N3O4S2 — CID 106338837

IUPAC4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
SMILESCN(C)S(=O)(=O)CCNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H21N3O4S2/c1-14(2)20(16,17)8-5-13-10(15)11(9(12)19)3-6-18-7-4-11/h3-8H2,1-2H3,(H2,12,19)(H,13,15)
InChIKeySWPIUGRMIIGIFF-UHFFFAOYSA-N
MW323.44 g/mol
LogP-0.92
Rot. Bonds6

About 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide (PubChem CID 106338837) has the molecular formula C11H21N3O4S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
PubChem CID106338837
Molecular FormulaC11H21N3O4S2
Molecular Weight323.44 g/mol
Exact Mass323.10
IUPAC Name4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
SMILESCN(C)S(=O)(=O)CCNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H21N3O4S2/c1-14(2)20(16,17)8-5-13-10(15)11(9(12)19)3-6-18-7-4-11/h3-8H2,1-2H3,(H2,12,19)(H,13,15)
InChIKeySWPIUGRMIIGIFF-UHFFFAOYSA-N
XLogP-0.92
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]cyclobutane-1-carboxamide
CID 106338824
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
methyl 1-[2-(dimethylsulfamoyl)ethylcarbamoyl]cyclopropane-1-carboxylate
CID 56874430
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
1-carbamothioyl-N-[2-(dimethylamino)ethyl]cyclobutane-1-carboxamide
CID 80592271
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
CID 106338828
N-[2-(dimethylsulfamoyl)ethyl]-2-ethylpyrrolidine-2-carboxamide
CID 106337546
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
1-carbamothioyl-N-[2-(diethylamino)ethyl]cyclopropane-1-carboxamide
CID 80592590

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide (CID 106338837) is 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide is CN(C)S(=O)(=O)CCNC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide?
The InChIKey is SWPIUGRMIIGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S2/c1-14(2)20(16,17)8-5-13-10(15)11(9(12)19)3-6-18-7-4-11/h3-8H2,1-2H3,(H2,12,19)(H,13,15).
What are the key properties of 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide has a molecular weight of 323.44 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 106338837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).