4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide

C13H23N3O2S — CID 106023728

IUPAC4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
SMILESCN1CCCC1CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H23N3O2S/c1-16-6-2-3-10(16)9-15-12(17)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19)(H,15,17)
InChIKeyLIDWNLLYMORHCD-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.28
Rot. Bonds4

About 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide

4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide (PubChem CID 106023728) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
PubChem CID106023728
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
SMILESCN1CCCC1CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H23N3O2S/c1-16-6-2-3-10(16)9-15-12(17)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19)(H,15,17)
InChIKeyLIDWNLLYMORHCD-UHFFFAOYSA-N
XLogP0.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.28
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-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 106023710
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 114137873
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 80589199
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80593111
4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide
CID 62888806
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
2-[1-(methylamino)cyclohexyl]-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 106026215

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide (CID 106023728) is 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide is CN1CCCC1CNC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide?
The InChIKey is LIDWNLLYMORHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-16-6-2-3-10(16)9-15-12(17)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide?
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 106023728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).