1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea

C19H23N3S — CID 8657958

IUPAC1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H23N3S/c1-15-7-5-6-10-18(15)21-19(23)20-17-11-12-22(14-17)13-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyAKCHYVJKXAQSNF-QGZVFWFLSA-N
MW325.48 g/mol
LogP3.56
Rot. Bonds4

About 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea

1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 8657958) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID8657958
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H23N3S/c1-15-7-5-6-10-18(15)21-19(23)20-17-11-12-22(14-17)13-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyAKCHYVJKXAQSNF-QGZVFWFLSA-N
XLogP3.56
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.56
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

1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464
1-(1-benzylpyrrolidin-3-yl)-3-(2,4-dimethylphenyl)urea
CID 23905235
1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
CID 78747539
(3S)-1-benzyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 93490302
(3S,4S)-1-benzyl-4-(2-methylanilino)piperidin-3-ol
CID 67312130
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea (CID 8657958) is 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is AKCHYVJKXAQSNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3S/c1-15-7-5-6-10-18(15)21-19(23)20-17-11-12-22(14-17)13-16-8-3-2-4-9-16/h2-10,17H,11-14H2,1H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea?
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 325.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8657958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).