4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide

C12H22N2O3S — CID 113477515

IUPAC4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
SMILESCCOC(C)CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-3-17-9(2)8-14-11(15)12(10(13)18)4-6-16-7-5-12/h9H,3-8H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyCGRQNNSHKLHFSK-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.61
Rot. Bonds6

About 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide

4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide (PubChem CID 113477515) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
PubChem CID113477515
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
SMILESCCOC(C)CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-3-17-9(2)8-14-11(15)12(10(13)18)4-6-16-7-5-12/h9H,3-8H2,1-2H3,(H2,13,18)(H,14,15)
InChIKeyCGRQNNSHKLHFSK-UHFFFAOYSA-N
XLogP0.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.61
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

4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
1-carbamothioyl-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 62694585
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
1-carbamothioyl-N-(2-propan-2-yloxyethyl)cyclopropane-1-carboxamide
CID 104761691
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
1-carbamothioyl-N-[(3-methoxyoxolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 104761733
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
1-carbamothioyl-N-(2,2-difluoroethyl)cyclopentane-1-carboxamide
CID 115407173
4-carbamothioyl-N-(2-propylcyclopropyl)oxane-4-carboxamide
CID 114111001
1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
CID 63958055

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide (CID 113477515) is 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide is CCOC(C)CNC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide?
The InChIKey is CGRQNNSHKLHFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-17-9(2)8-14-11(15)12(10(13)18)4-6-16-7-5-12/h9H,3-8H2,1-2H3,(H2,13,18)(H,14,15).
What are the key properties of 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide?
4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 113477515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).