1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea

C8H19N4S+ — CID 7161131

IUPAC1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESNNC(=S)NCC[NH+]1CCCCC1
InChIInChI=1S/C8H18N4S/c9-11-8(13)10-4-7-12-5-2-1-3-6-12/h1-7,9H2,(H2,10,11,13)/p+1
InChIKeyZGBPPUPQXGCBLN-UHFFFAOYSA-O
MW203.33 g/mol
LogP-1.61
Rot. Bonds3

About 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea

1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea (PubChem CID 7161131) has the molecular formula C8H19N4S+ and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea
PubChem CID7161131
Molecular FormulaC8H19N4S+
Molecular Weight203.33 g/mol
Exact Mass203.13
IUPAC Name1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESNNC(=S)NCC[NH+]1CCCCC1
InChIInChI=1S/C8H18N4S/c9-11-8(13)10-4-7-12-5-2-1-3-6-12/h1-7,9H2,(H2,10,11,13)/p+1
InChIKeyZGBPPUPQXGCBLN-UHFFFAOYSA-O
XLogP-1.61
TPSA54.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 5-1.61
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The IUPAC name of 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea (CID 7161131) is 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The canonical SMILES for 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea is NNC(=S)NCC[NH+]1CCCCC1.
What is the InChIKey of 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The InChIKey is ZGBPPUPQXGCBLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N4S/c9-11-8(13)10-4-7-12-5-2-1-3-6-12/h1-7,9H2,(H2,10,11,13)/p+1.
What are the key properties of 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea has a molecular weight of 203.33 g/mol, XLogP of -1.61, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-piperidin-1-ium-1-ylethyl)thiourea is sourced from PubChem (CID 7161131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).