1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea

C15H24N3S+ — CID 8668980

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-2-16-15(19)17-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,16,17,19)/p+1
InChIKeyWGNOUHKOLILQAV-UHFFFAOYSA-O
MW278.45 g/mol
LogP0.72
Rot. Bonds4

About 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea

1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea (PubChem CID 8668980) has the molecular formula C15H24N3S+ and a molecular weight of 278.45 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
PubChem CID8668980
Molecular FormulaC15H24N3S+
Molecular Weight278.45 g/mol
Exact Mass278.17
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-2-16-15(19)17-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,16,17,19)/p+1
InChIKeyWGNOUHKOLILQAV-UHFFFAOYSA-O
XLogP0.72
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 50.72
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-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
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-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725199
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7995890
(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 7272296
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea (CID 8668980) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea is CCNC(=S)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea?
The InChIKey is WGNOUHKOLILQAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3S/c1-2-16-15(19)17-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,16,17,19)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea has a molecular weight of 278.45 g/mol, XLogP of 0.72, 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-ethylthiourea is sourced from PubChem (CID 8668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).