N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide

C13H25N3OS — CID 113230370

IUPACN-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
SMILESCOCC(C)NC(=S)N1CCC(N2CCCC2)C1
InChIInChI=1S/C13H25N3OS/c1-11(10-17-2)14-13(18)16-8-5-12(9-16)15-6-3-4-7-15/h11-12H,3-10H2,1-2H3,(H,14,18)
InChIKeyVEVUHDLCGRKPEU-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.07
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide

N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (PubChem CID 113230370) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
PubChem CID113230370
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
SMILESCOCC(C)NC(=S)N1CCC(N2CCCC2)C1
InChIInChI=1S/C13H25N3OS/c1-11(10-17-2)14-13(18)16-8-5-12(9-16)15-6-3-4-7-15/h11-12H,3-10H2,1-2H3,(H,14,18)
InChIKeyVEVUHDLCGRKPEU-UHFFFAOYSA-N
XLogP1.07
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.07
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

3-ethyl-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 115580652
3-ethoxy-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 113227054
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
CID 115598191
N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 115570223
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781
N-(2-methylpropyl)-4-piperidin-1-ylpiperidine-1-carbothioamide
CID 115583674
2-amino-5-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 81089522
3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
CID 113254039
N-amino-N'-(1-methoxypropan-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboximidamide
CID 104887394
methyl 2-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)butanoate
CID 119035208

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (CID 113230370) is N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide is COCC(C)NC(=S)N1CCC(N2CCCC2)C1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The InChIKey is VEVUHDLCGRKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(10-17-2)14-13(18)16-8-5-12(9-16)15-6-3-4-7-15/h11-12H,3-10H2,1-2H3,(H,14,18).
What are the key properties of N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide has a molecular weight of 271.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 113230370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).