4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide

C14H25N3O2S — CID 105418006

IUPAC4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
SMILESCN(C)C1(CNC(=O)C2(C(N)=S)CCOCC2)CCC1
InChIInChI=1S/C14H25N3O2S/c1-17(2)13(4-3-5-13)10-16-12(18)14(11(15)20)6-8-19-9-7-14/h3-10H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyBIYGGBYPARQNFS-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.67
Rot. Bonds5

About 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide

4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide (PubChem CID 105418006) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
PubChem CID105418006
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
SMILESCN(C)C1(CNC(=O)C2(C(N)=S)CCOCC2)CCC1
InChIInChI=1S/C14H25N3O2S/c1-17(2)13(4-3-5-13)10-16-12(18)14(11(15)20)6-8-19-9-7-14/h3-10H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyBIYGGBYPARQNFS-UHFFFAOYSA-N
XLogP0.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.67
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

1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
1-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]cyclobutane-1-carboxamide
CID 83111018
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
2-(4-carbamothioylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]acetamide
CID 105418009
3-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-sulfanylidenepropanamide
CID 83109897
1-carbamothioyl-N-[(1-methylcyclobutyl)methyl]cyclohexane-1-carboxamide
CID 114107998
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
1-carbamothioyl-N-[2-(dimethylamino)ethyl]cyclobutane-1-carboxamide
CID 80592271
1-carbamothioyl-N-[(3-methoxyoxolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 104761733
1-(aminomethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]cyclohexane-1-carboxamide
CID 105415997
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide (CID 105418006) is 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide is CN(C)C1(CNC(=O)C2(C(N)=S)CCOCC2)CCC1.
What is the InChIKey of 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide?
The InChIKey is BIYGGBYPARQNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-17(2)13(4-3-5-13)10-16-12(18)14(11(15)20)6-8-19-9-7-14/h3-10H2,1-2H3,(H2,15,20)(H,16,18).
What are the key properties of 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide?
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 105418006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).