1-tert-butylpyrrolidine-3-carbothioamide

C9H18N2S — CID 172787377

IUPAC1-tert-butylpyrrolidine-3-carbothioamide
SMILESCC(C)(C)N1CCC(C(N)=S)C1
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12)
InChIKeyPBWRYAPEYDJLPD-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.39
Rot. Bonds1

About 1-tert-butylpyrrolidine-3-carbothioamide

1-tert-butylpyrrolidine-3-carbothioamide (PubChem CID 172787377) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-tert-butylpyrrolidine-3-carbothioamide.

Molecular Properties

Compound Name1-tert-butylpyrrolidine-3-carbothioamide
PubChem CID172787377
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-tert-butylpyrrolidine-3-carbothioamide
SMILESCC(C)(C)N1CCC(C(N)=S)C1
InChIInChI=1S/C9H18N2S/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12)
InChIKeyPBWRYAPEYDJLPD-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-tert-butylpyrrolidine-3-carboxamide
CID 59439118
1-tert-butylpiperidine-4-carbonitrile;1-tert-butylpiperidine-4-carbothioamide
CID 161067745
1-tert-butylpiperidine-3-carboxamide
CID 59656300
1-(1-tert-butylpiperidin-4-yl)ethenamine
CID 142896318
(3R)-1-tert-butyl-N-methylpyrrolidine-3-carboxamide
CID 129035159
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525
(3R,4S)-3-amino-1-tert-butylpiperidin-4-ol
CID 90286839
1-tert-butyl-N-cyclopentylpyrrolidine-3-carboxamide
CID 67293974
1-tert-butyl-3-[1-(2-methylpyrrolidin-1-yl)ethenyl]pyrrolidine
CID 167049747
2-(1-tert-butylazepan-3-yl)guanidine
CID 68955876
1-tert-butyl-N-methylpiperidine-3-carboxamide
CID 165376853
1-tert-butyl-N,N-dimethylpiperidine-3-carboxamide
CID 58877729

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrrolidine-3-carbothioamide?
The IUPAC name of 1-tert-butylpyrrolidine-3-carbothioamide (CID 172787377) is 1-tert-butylpyrrolidine-3-carbothioamide.
What is the SMILES notation for 1-tert-butylpyrrolidine-3-carbothioamide?
The canonical SMILES for 1-tert-butylpyrrolidine-3-carbothioamide is CC(C)(C)N1CCC(C(N)=S)C1.
What is the InChIKey of 1-tert-butylpyrrolidine-3-carbothioamide?
The InChIKey is PBWRYAPEYDJLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12).
What are the key properties of 1-tert-butylpyrrolidine-3-carbothioamide?
1-tert-butylpyrrolidine-3-carbothioamide has a molecular weight of 186.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrolidine-3-carbothioamide is sourced from PubChem (CID 172787377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).