2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide

C12H25N3S2 — CID 55186166

IUPAC2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C12H25N3S2/c1-14(2)10-11-6-4-8-15(11)12(16)13-7-5-9-17-3/h11H,4-10H2,1-3H3,(H,13,16)
InChIKeyKXPMNJXWJQJWOH-UHFFFAOYSA-N
MW275.49 g/mol
LogP1.64
Rot. Bonds6

About 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide

2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide (PubChem CID 55186166) has the molecular formula C12H25N3S2 and a molecular weight of 275.49 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide
PubChem CID55186166
Molecular FormulaC12H25N3S2
Molecular Weight275.49 g/mol
Exact Mass275.15
IUPAC Name2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C12H25N3S2/c1-14(2)10-11-6-4-8-15(11)12(16)13-7-5-9-17-3/h11H,4-10H2,1-3H3,(H,13,16)
InChIKeyKXPMNJXWJQJWOH-UHFFFAOYSA-N
XLogP1.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide (CID 55186166) is 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide is CSCCCNC(=S)N1CCCC1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide?
The InChIKey is KXPMNJXWJQJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S2/c1-14(2)10-11-6-4-8-15(11)12(16)13-7-5-9-17-3/h11H,4-10H2,1-3H3,(H,13,16).
What are the key properties of 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide?
2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide has a molecular weight of 275.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 55186166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).