4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide

C14H27N3O2S — CID 102993346

IUPAC4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
SMILESCCN(CCCN(C)C)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H27N3O2S/c1-4-17(9-5-8-16(2)3)13(18)14(12(15)20)6-10-19-11-7-14/h4-11H2,1-3H3,(H2,15,20)
InChIKeyNFNGFDVLCWFGAS-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.87
Rot. Bonds7

About 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide

4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide (PubChem CID 102993346) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
PubChem CID102993346
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide
SMILESCCN(CCCN(C)C)C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H27N3O2S/c1-4-17(9-5-8-16(2)3)13(18)14(12(15)20)6-10-19-11-7-14/h4-11H2,1-3H3,(H2,15,20)
InChIKeyNFNGFDVLCWFGAS-UHFFFAOYSA-N
XLogP0.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
CID 103102509
1-carbamothioyl-N-[3-(diethylamino)propyl]-N-ethylcyclopropane-1-carboxamide
CID 102993363
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
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
4-carbamothioyl-N-methyl-N-(oxolan-3-yl)oxane-4-carboxamide
CID 82737877
1-carbamothioyl-N-(cyclobutylmethyl)-N-ethylcyclopropane-1-carboxamide
CID 107398769
4-amino-N,N-diethyloxane-4-carboxamide
CID 115293439
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide (CID 102993346) is 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide is CCN(CCCN(C)C)C(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide?
The InChIKey is NFNGFDVLCWFGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-4-17(9-5-8-16(2)3)13(18)14(12(15)20)6-10-19-11-7-14/h4-11H2,1-3H3,(H2,15,20).
What are the key properties of 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide?
4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide has a molecular weight of 301.46 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[3-(dimethylamino)propyl]-N-ethyloxane-4-carboxamide is sourced from PubChem (CID 102993346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).