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

C21H28N3OS+ — CID 2402593

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-20-9-7-17(8-10-20)15-22-21(26)23-19-11-13-24(14-12-19)16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H2,22,23,26)/p+1
InChIKeyOJDNWGADZKSJLW-UHFFFAOYSA-O
MW370.54 g/mol
LogP1.91
Rot. Bonds6

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

1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 2402593) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID2402593
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-20-9-7-17(8-10-20)15-22-21(26)23-19-11-13-24(14-12-19)16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H2,22,23,26)/p+1
InChIKeyOJDNWGADZKSJLW-UHFFFAOYSA-O
XLogP1.91
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.91
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-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206
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-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7995890
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 2402593) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is OJDNWGADZKSJLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-25-20-9-7-17(8-10-20)15-22-21(26)23-19-11-13-24(14-12-19)16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H2,22,23,26)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 370.54 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2402593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).