1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide

C12H21N3OS — CID 80591206

IUPAC1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCN(C)C1CCN(C(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C12H21N3OS/c1-14(2)9-4-7-15(8-9)11(16)12(10(13)17)5-3-6-12/h9H,3-8H2,1-2H3,(H2,13,17)
InChIKeyVZDNLFXOZKUFHS-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.61
Rot. Bonds3

About 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide

1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80591206) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80591206
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCN(C)C1CCN(C(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C12H21N3OS/c1-14(2)9-4-7-15(8-9)11(16)12(10(13)17)5-3-6-12/h9H,3-8H2,1-2H3,(H2,13,17)
InChIKeyVZDNLFXOZKUFHS-UHFFFAOYSA-N
XLogP0.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80588968
(S)-N,1-Dimethyl-N-(pyrrolidin-3-yl)cyclobutane-1-carboxamide
CID 146664651
2-[2-[(Dimethylamino)methyl]pyrrolidine-1-carbonyl]-2-ethylbutanethioamide
CID 55128615
1-[2-[(Dimethylamino)methyl]pyrrolidine-1-carbonyl]cyclopentane-1-carbothioamide
CID 55153233
2-carbamothioyl-2-ethyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 55162645
2-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 55162646
2-Ethyl-2-(2-ethylpyrrolidine-1-carbonyl)butanethioamide
CID 61835062
1-carbamothioyl-N-(1-pyrrolidin-1-ylpropan-2-yl)cyclopentane-1-carboxamide
CID 61835475
2-carbamothioyl-2-ethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)butanamide
CID 61835668
1-carbamothioyl-N-(1-methylpyrrolidin-3-yl)cyclopentane-1-carboxamide
CID 61837757
2-carbamothioyl-2-ethyl-N-(1-methylpyrrolidin-3-yl)butanamide
CID 61837945
1-(2-Methylpyrrolidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 61842374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80591206) is 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide is CN(C)C1CCN(C(=O)C2(C(N)=S)CCC2)C1.
What is the InChIKey of 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is VZDNLFXOZKUFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-14(2)9-4-7-15(8-9)11(16)12(10(13)17)5-3-6-12/h9H,3-8H2,1-2H3,(H2,13,17).
What are the key properties of 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 255.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80591206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).