1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea

C10H19N4O2S+ — CID 6934476

IUPAC1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@]1(O)C[NH+]2CCC1CC2
InChIInChI=1S/C10H18N4O2S/c1-11-9(17)13-12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H,12,15)(H2,11,13,17)/p+1/t10-/m1/s1
InChIKeyVTSOZTICPYEVHI-SNVBAGLBSA-O
MW259.35 g/mol
LogP-2.85
Rot. Bonds1

About 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea

1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea (PubChem CID 6934476) has the molecular formula C10H19N4O2S+ and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
PubChem CID6934476
Molecular FormulaC10H19N4O2S+
Molecular Weight259.35 g/mol
Exact Mass259.12
IUPAC Name1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@]1(O)C[NH+]2CCC1CC2
InChIInChI=1S/C10H18N4O2S/c1-11-9(17)13-12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H,12,15)(H2,11,13,17)/p+1/t10-/m1/s1
InChIKeyVTSOZTICPYEVHI-SNVBAGLBSA-O
XLogP-2.85
TPSA77.83 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-3-methylthiourea
CID 2824525
1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934477
1-[[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934478
1-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934479
1-[(3-Hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea
CID 20849632

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea (CID 6934476) is 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@@]1(O)C[NH+]2CCC1CC2.
What is the InChIKey of 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The InChIKey is VTSOZTICPYEVHI-SNVBAGLBSA-O. The full InChI is InChI=1S/C10H18N4O2S/c1-11-9(17)13-12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H,12,15)(H2,11,13,17)/p+1/t10-/m1/s1.
What are the key properties of 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea has a molecular weight of 259.35 g/mol, XLogP of -2.85, 1 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 6934476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).