1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea

C20H26N3OS+ — CID 8725206

IUPAC1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-9-7-16(8-10-19)13-21-20(25)22-18-11-12-23(15-18)14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H2,21,22,25)/p+1/t18-/m0/s1
InChIKeyIEQSDUAUYTYPQM-SFHVURJKSA-O
MW356.52 g/mol
LogP1.52
Rot. Bonds6

About 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8725206) has the molecular formula C20H26N3OS+ and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8725206
Molecular FormulaC20H26N3OS+
Molecular Weight356.52 g/mol
Exact Mass356.18
IUPAC Name1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-9-7-16(8-10-19)13-21-20(25)22-18-11-12-23(15-18)14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H2,21,22,25)/p+1/t18-/m0/s1
InChIKeyIEQSDUAUYTYPQM-SFHVURJKSA-O
XLogP1.52
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725199
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817977
1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7995890
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 8725206) is 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N[C@H]2CC[NH+](Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is IEQSDUAUYTYPQM-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25N3OS/c1-24-19-9-7-16(8-10-19)13-21-20(25)22-18-11-12-23(15-18)14-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H2,21,22,25)/p+1/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 356.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8725206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).