(2S)-N,N-dimethylpyrrolidine-2-carbothioamide

C7H14N2S — CID 25178384

IUPAC(2S)-N,N-dimethylpyrrolidine-2-carbothioamide
SMILESCN(C)C(=S)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2S/c1-9(2)7(10)6-4-3-5-8-6/h6,8H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyKSWBYRPWQGUPCJ-LURJTMIESA-N
MW158.27 g/mol
LogP0.63
Rot. Bonds1

About (2S)-N,N-dimethylpyrrolidine-2-carbothioamide

(2S)-N,N-dimethylpyrrolidine-2-carbothioamide (PubChem CID 25178384) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is (2S)-N,N-dimethylpyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2S)-N,N-dimethylpyrrolidine-2-carbothioamide
PubChem CID25178384
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name(2S)-N,N-dimethylpyrrolidine-2-carbothioamide
SMILESCN(C)C(=S)[C@@H]1CCCN1
InChIInChI=1S/C7H14N2S/c1-9(2)7(10)6-4-3-5-8-6/h6,8H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyKSWBYRPWQGUPCJ-LURJTMIESA-N
XLogP0.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethylpyrrolidine-2-carbothioamide?
The IUPAC name of (2S)-N,N-dimethylpyrrolidine-2-carbothioamide (CID 25178384) is (2S)-N,N-dimethylpyrrolidine-2-carbothioamide.
What is the SMILES notation for (2S)-N,N-dimethylpyrrolidine-2-carbothioamide?
The canonical SMILES for (2S)-N,N-dimethylpyrrolidine-2-carbothioamide is CN(C)C(=S)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N,N-dimethylpyrrolidine-2-carbothioamide?
The InChIKey is KSWBYRPWQGUPCJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2S/c1-9(2)7(10)6-4-3-5-8-6/h6,8H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-N,N-dimethylpyrrolidine-2-carbothioamide?
(2S)-N,N-dimethylpyrrolidine-2-carbothioamide has a molecular weight of 158.27 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethylpyrrolidine-2-carbothioamide is sourced from PubChem (CID 25178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).