3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea

C20H25N3S — CID 8561913

IUPAC3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCN(Cc1ccccc1N1CCCC1)C(=S)NCc1ccccc1
InChIInChI=1S/C20H25N3S/c1-22(20(24)21-15-17-9-3-2-4-10-17)16-18-11-5-6-12-19(18)23-13-7-8-14-23/h2-6,9-12H,7-8,13-16H2,1H3,(H,21,24)
InChIKeyGIVKRMQDNSKDRJ-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.79
Rot. Bonds5

About 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea

3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 8561913) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID8561913
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCN(Cc1ccccc1N1CCCC1)C(=S)NCc1ccccc1
InChIInChI=1S/C20H25N3S/c1-22(20(24)21-15-17-9-3-2-4-10-17)16-18-11-5-6-12-19(18)23-13-7-8-14-23/h2-6,9-12H,7-8,13-16H2,1H3,(H,21,24)
InChIKeyGIVKRMQDNSKDRJ-UHFFFAOYSA-N
XLogP3.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561901
2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 78863297
1,3-dibenzyl-1-methylthiourea
CID 3811555
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
2,6-difluoro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 86909479
N-methyl-1-phenyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]methanesulfonamide
CID 33039061
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 75484966
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044
N'-methyl-N'-[(3-methylphenyl)methyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]oxamide
CID 166189898

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 8561913) is 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is CN(Cc1ccccc1N1CCCC1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is GIVKRMQDNSKDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-22(20(24)21-15-17-9-3-2-4-10-17)16-18-11-5-6-12-19(18)23-13-7-8-14-23/h2-6,9-12H,7-8,13-16H2,1H3,(H,21,24).
What are the key properties of 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 339.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8561913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).