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

C19H24N3S+ — CID 8657957

IUPAC1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N[C@@H]1CC[NH+](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)/p+1/t17-/m1/s1
InChIKeyAKCHYVJKXAQSNF-QGZVFWFLSA-O
MW326.49 g/mol
LogP2.14
Rot. Bonds4

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

1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 8657957) has the molecular formula C19H24N3S+ and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID8657957
Molecular FormulaC19H24N3S+
Molecular Weight326.49 g/mol
Exact Mass326.17
IUPAC Name1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N[C@@H]1CC[NH+](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)/p+1/t17-/m1/s1
InChIKeyAKCHYVJKXAQSNF-QGZVFWFLSA-O
XLogP2.14
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725199
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,3-diphenylpropanamide
CID 8909675
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea (CID 8657957) is 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N[C@@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is AKCHYVJKXAQSNF-QGZVFWFLSA-O. 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)/p+1/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea?
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 326.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8657957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).