N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide

C12H24N2S — CID 116509857

IUPACN-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1C(C)CCC1CC
InChIInChI=1S/C12H24N2S/c1-4-6-9-13-12(15)14-10(3)7-8-11(14)5-2/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyOVJLUOPGJSIYSA-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.92
Rot. Bonds4

About N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide

N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide (PubChem CID 116509857) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide
PubChem CID116509857
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC NameN-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1C(C)CCC1CC
InChIInChI=1S/C12H24N2S/c1-4-6-9-13-12(15)14-10(3)7-8-11(14)5-2/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyOVJLUOPGJSIYSA-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-(2-methoxyethyl)-5-methylpyrrolidine-1-carbothioamide
CID 116509860
2,6-dimethyl-N-octylpiperidine-1-carbothioamide
CID 3437179
(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
CID 98157750
azetidin-3-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83227277
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
N-butylazetidine-1-carbothioamide
CID 115576699
N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide
CID 102883055
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
1-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methoxypropan-1-one
CID 115887075
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 115633568
3-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 83220057

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide?
The IUPAC name of N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide (CID 116509857) is N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide is CCCCNC(=S)N1C(C)CCC1CC.
What is the InChIKey of N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide?
The InChIKey is OVJLUOPGJSIYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-4-6-9-13-12(15)14-10(3)7-8-11(14)5-2/h10-11H,4-9H2,1-3H3,(H,13,15).
What are the key properties of N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide?
N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide has a molecular weight of 228.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 116509857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).