1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea

C20H26N3S+ — CID 2464474

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3S/c1-16-7-9-18(10-8-16)21-20(24)22-19-11-13-23(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,21,22,24)/p+1
InChIKeyFQJSUNDICFQRTC-UHFFFAOYSA-O
MW340.52 g/mol
LogP2.53
Rot. Bonds4

About 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea

1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea (PubChem CID 2464474) has the molecular formula C20H26N3S+ and a molecular weight of 340.52 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
PubChem CID2464474
Molecular FormulaC20H26N3S+
Molecular Weight340.52 g/mol
Exact Mass340.18
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3S/c1-16-7-9-18(10-8-16)21-20(24)22-19-11-13-23(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,21,22,24)/p+1
InChIKeyFQJSUNDICFQRTC-UHFFFAOYSA-O
XLogP2.53
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 52.53
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-(4-fluorophenyl)thiourea
CID 7469935
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
CID 9096501
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea (CID 2464474) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is FQJSUNDICFQRTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3S/c1-16-7-9-18(10-8-16)21-20(24)22-19-11-13-23(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,21,22,24)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 340.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 2464474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).