N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide

C14H20N2S — CID 3273195

IUPACN-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H20N2S/c1-11(2)12-5-7-13(8-6-12)15-14(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyNQBWPHPQRWUHIW-UHFFFAOYSA-N
MW248.40 g/mol
LogP3.60
Rot. Bonds2

About N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide

N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 3273195) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide
PubChem CID3273195
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC NameN-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H20N2S/c1-11(2)12-5-7-13(8-6-12)15-14(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyNQBWPHPQRWUHIW-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide (CID 3273195) is N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is NQBWPHPQRWUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11(2)12-5-7-13(8-6-12)15-14(17)16-9-3-4-10-16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,17).
What are the key properties of N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide?
N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 248.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 3273195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).