1-(1-benzylpyrrolidin-3-yl)ethylthiourea

C14H21N3S — CID 131219663

IUPAC1-(1-benzylpyrrolidin-3-yl)ethylthiourea
SMILESCC(NC(N)=S)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H21N3S/c1-11(16-14(15)18)13-7-8-17(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,15,16,18)
InChIKeyIFBARTBDMVZECG-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.73
Rot. Bonds4

About 1-(1-benzylpyrrolidin-3-yl)ethylthiourea

1-(1-benzylpyrrolidin-3-yl)ethylthiourea (PubChem CID 131219663) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)ethylthiourea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)ethylthiourea
PubChem CID131219663
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-(1-benzylpyrrolidin-3-yl)ethylthiourea
SMILESCC(NC(N)=S)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H21N3S/c1-11(16-14(15)18)13-7-8-17(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,15,16,18)
InChIKeyIFBARTBDMVZECG-UHFFFAOYSA-N
XLogP1.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
CID 125137166
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3-phenylpropan-1-amine
CID 97341089
(1S)-1-(1-benzylpyrrolidin-3-yl)propan-1-amine
CID 10443395
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
N-[1-(1-benzylpiperidin-3-yl)ethyl]acetamide
CID 21041194
1-(1-benzylpyrrolidin-3-yl)-2-methylpropan-1-amine
CID 82390240
N-[(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 125137212
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
1-(1-benzylpiperidin-4-yl)-N-ethylethanamine
CID 63854656
N-[[(1S)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]sulfamoyl]propan-2-amine
CID 125137183
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)ethylthiourea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)ethylthiourea (CID 131219663) is 1-(1-benzylpyrrolidin-3-yl)ethylthiourea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)ethylthiourea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)ethylthiourea is CC(NC(N)=S)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)ethylthiourea?
The InChIKey is IFBARTBDMVZECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11(16-14(15)18)13-7-8-17(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,15,16,18).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)ethylthiourea?
1-(1-benzylpyrrolidin-3-yl)ethylthiourea has a molecular weight of 263.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)ethylthiourea is sourced from PubChem (CID 131219663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).