4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide

C14H25N3O2S — CID 62888806

IUPAC4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide
SMILESCN(C)CC1CCCN1C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H25N3O2S/c1-16(2)10-11-4-3-7-17(11)13(18)14(12(15)20)5-8-19-9-6-14/h11H,3-10H2,1-2H3,(H2,15,20)
InChIKeyRQROCMQXFNCBMH-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.62
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide

4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide (PubChem CID 62888806) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide
PubChem CID62888806
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide
SMILESCN(C)CC1CCCN1C(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H25N3O2S/c1-16(2)10-11-4-3-7-17(11)13(18)14(12(15)20)5-8-19-9-6-14/h11H,3-10H2,1-2H3,(H2,15,20)
InChIKeyRQROCMQXFNCBMH-UHFFFAOYSA-N
XLogP0.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.62
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

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591480
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]oxane-4-carbothioamide
CID 104967489
2-(1-aminocyclobutyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 79854828
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
CID 62888173
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
CID 65281063
2-[(dimethylamino)methyl]pyrrolidine-1-carbohydrazide
CID 62887688
(4-aminooxan-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107218110
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 76975757

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide?
The IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide (CID 62888806) is 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide is CN(C)CC1CCCN1C(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide?
The InChIKey is RQROCMQXFNCBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-16(2)10-11-4-3-7-17(11)13(18)14(12(15)20)5-8-19-9-6-14/h11H,3-10H2,1-2H3,(H2,15,20).
What are the key properties of 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide?
4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]oxane-4-carbothioamide is sourced from PubChem (CID 62888806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).