N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide

C11H19N3O3S — CID 103102509

IUPACN-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
SMILESCCN(CC(N)=O)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H19N3O3S/c1-2-14(7-8(12)15)10(16)11(9(13)18)3-5-17-6-4-11/h2-7H2,1H3,(H2,12,15)(H2,13,18)
InChIKeyOEFAPMKVVRELRJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.60
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide

N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide (PubChem CID 103102509) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
PubChem CID103102509
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC NameN-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
SMILESCCN(CC(N)=O)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C11H19N3O3S/c1-2-14(7-8(12)15)10(16)11(9(13)18)3-5-17-6-4-11/h2-7H2,1H3,(H2,12,15)(H2,13,18)
InChIKeyOEFAPMKVVRELRJ-UHFFFAOYSA-N
XLogP-0.60
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.60
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-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
CID 102993346
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
1-carbamothioyl-N-[3-(diethylamino)propyl]-N-ethylcyclopropane-1-carboxamide
CID 102993363
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
1-carbamothioyl-N-ethyl-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 55037680
1-carbamothioyl-N-ethyl-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
CID 80590245
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
1-carbamothioyl-N-(cyclobutylmethyl)-N-ethylcyclopropane-1-carboxamide
CID 107398769
4-amino-N,N-diethyloxane-4-carboxamide
CID 115293439
4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
CID 82737877
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide (CID 103102509) is N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide is CCN(CC(N)=O)C(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide?
The InChIKey is OEFAPMKVVRELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-2-14(7-8(12)15)10(16)11(9(13)18)3-5-17-6-4-11/h2-7H2,1H3,(H2,12,15)(H2,13,18).
What are the key properties of N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide?
N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide has a molecular weight of 273.36 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide is sourced from PubChem (CID 103102509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).