N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide

C14H18N2S — CID 115597973

IUPACN-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C14H18N2S/c17-14(15-13-6-7-13)16-9-8-12(10-16)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)
InChIKeySFAWRYRHJGQCSW-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.51
Rot. Bonds2

About N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide

N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 115597973) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide
PubChem CID115597973
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC NameN-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C14H18N2S/c17-14(15-13-6-7-13)16-9-8-12(10-16)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)
InChIKeySFAWRYRHJGQCSW-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.51
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-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide (CID 115597973) is N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide is S=C(NC1CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is SFAWRYRHJGQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c17-14(15-13-6-7-13)16-9-8-12(10-16)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17).
What are the key properties of N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide?
N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 246.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115597973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).