N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide

C42H60N6S3 — CID 142310416

IUPACN-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(c2ccccc2)C1.CCCNC(=S)N1CCC(c2ccccc2)C1.CCNC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H22N2S.C14H20N2S.C13H18N2S/c1-2-3-10-16-15(18)17-11-9-14(12-17)13-7-5-4-6-8-13;1-2-9-15-14(17)16-10-8-13(11-16)12-6-4-3-5-7-12;1-2-14-13(16)15-9-8-12(10-15)11-6-4-3-5-7-11/h4-8,14H,2-3,9-12H2,1H3,(H,16,18);3-7,13H,2,8-11H2,1H3,(H,15,17);3-7,12H,2,8-10H2,1H3,(H,14,16)
InChIKeyMJHFLNLWHQNZRL-UHFFFAOYSA-N
MW745.19 g/mol
LogP8.28
Rot. Bonds9

About N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide

N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide (PubChem CID 142310416) has the molecular formula C42H60N6S3 and a molecular weight of 745.19 g/mol. Its IUPAC name is N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
PubChem CID142310416
Molecular FormulaC42H60N6S3
Molecular Weight745.19 g/mol
Exact Mass744.40
IUPAC NameN-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(c2ccccc2)C1.CCCNC(=S)N1CCC(c2ccccc2)C1.CCNC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H22N2S.C14H20N2S.C13H18N2S/c1-2-3-10-16-15(18)17-11-9-14(12-17)13-7-5-4-6-8-13;1-2-9-15-14(17)16-10-8-13(11-16)12-6-4-3-5-7-12;1-2-14-13(16)15-9-8-12(10-15)11-6-4-3-5-7-11/h4-8,14H,2-3,9-12H2,1H3,(H,16,18);3-7,13H,2,8-11H2,1H3,(H,15,17);3-7,12H,2,8-10H2,1H3,(H,14,16)
InChIKeyMJHFLNLWHQNZRL-UHFFFAOYSA-N
XLogP8.28
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.19
LogP ≤ 58.28
H-Bond Donors ≤ 53
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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Related Compounds

(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-propylpropanamide
CID 111722793
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111724061
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990
N-pentyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95317674
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-butylazetidine-1-carbothioamide
CID 115576699
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide?
The IUPAC name of N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide (CID 142310416) is N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide is CCCCNC(=S)N1CCC(c2ccccc2)C1.CCCNC(=S)N1CCC(c2ccccc2)C1.CCNC(=S)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide?
The InChIKey is MJHFLNLWHQNZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.C14H20N2S.C13H18N2S/c1-2-3-10-16-15(18)17-11-9-14(12-17)13-7-5-4-6-8-13;1-2-9-15-14(17)16-10-8-13(11-16)12-6-4-3-5-7-12;1-2-14-13(16)15-9-8-12(10-15)11-6-4-3-5-7-11/h4-8,14H,2-3,9-12H2,1H3,(H,16,18);3-7,13H,2,8-11H2,1H3,(H,15,17);3-7,12H,2,8-10H2,1H3,(H,14,16).
What are the key properties of N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide?
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide has a molecular weight of 745.19 g/mol, XLogP of 8.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 142310416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).