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

C13H21N4S+ — CID 2429001

IUPAC1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
SMILESNNC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C13H20N4S/c14-16-13(18)15-12-6-8-17(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2,(H2,15,16,18)/p+1
InChIKeyBMUIEDMPHSKQQK-UHFFFAOYSA-O
MW265.41 g/mol
LogP-0.43
Rot. Bonds3

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

1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea (PubChem CID 2429001) has the molecular formula C13H21N4S+ and a molecular weight of 265.41 g/mol. Its IUPAC name is 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
PubChem CID2429001
Molecular FormulaC13H21N4S+
Molecular Weight265.41 g/mol
Exact Mass265.15
IUPAC Name1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
SMILESNNC(=S)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C13H20N4S/c14-16-13(18)15-12-6-8-17(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2,(H2,15,16,18)/p+1
InChIKeyBMUIEDMPHSKQQK-UHFFFAOYSA-O
XLogP-0.43
TPSA54.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
(E)-N-[(1-benzylpiperidin-1-ium-4-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 7272296
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea (CID 2429001) is 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea is NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is BMUIEDMPHSKQQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4S/c14-16-13(18)15-12-6-8-17(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2,(H2,15,16,18)/p+1.
What are the key properties of 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea?
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 265.41 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 2429001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).