1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea

C16H26N3S+ — CID 7995890

IUPAC1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
SMILESCC(C)[NH+]1CCC(NC(=S)NCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-13(2)19-10-8-15(9-11-19)18-16(20)17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)/p+1
InChIKeyHUPCJWJSTSFCBZ-UHFFFAOYSA-O
MW292.47 g/mol
LogP1.11
Rot. Bonds4

About 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea

1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea (PubChem CID 7995890) has the molecular formula C16H26N3S+ and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
PubChem CID7995890
Molecular FormulaC16H26N3S+
Molecular Weight292.47 g/mol
Exact Mass292.18
IUPAC Name1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
SMILESCC(C)[NH+]1CCC(NC(=S)NCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-13(2)19-10-8-15(9-11-19)18-16(20)17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)/p+1
InChIKeyHUPCJWJSTSFCBZ-UHFFFAOYSA-O
XLogP1.11
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.11
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)methyl]thiourea
CID 7477674
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
1-benzyl-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095149
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
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-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-benzyl-3-(cyclohexylcarbamothioyl)urea
CID 134871380
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea (CID 7995890) is 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea is CC(C)[NH+]1CCC(NC(=S)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is HUPCJWJSTSFCBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3S/c1-13(2)19-10-8-15(9-11-19)18-16(20)17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)/p+1.
What are the key properties of 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 292.47 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 7995890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).