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

C10H18N4O2S — CID 20849632

IUPAC1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea
SMILESCN(NC(=O)C1(O)CN2CCC1CC2)C(N)=S
InChIInChI=1S/C10H18N4O2S/c1-13(9(11)17)12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H2,11,17)(H,12,15)
InChIKeyBKVHIKXUBIVBPA-UHFFFAOYSA-N
MW258.35 g/mol
LogP-1.35
Rot. Bonds1

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

1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea (PubChem CID 20849632) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea
PubChem CID20849632
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea
SMILESCN(NC(=O)C1(O)CN2CCC1CC2)C(N)=S
InChIInChI=1S/C10H18N4O2S/c1-13(9(11)17)12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H2,11,17)(H,12,15)
InChIKeyBKVHIKXUBIVBPA-UHFFFAOYSA-N
XLogP-1.35
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-azoniabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
CID 6934476
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea?
The IUPAC name of 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea (CID 20849632) is 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea.
What is the SMILES notation for 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea?
The canonical SMILES for 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea is CN(NC(=O)C1(O)CN2CCC1CC2)C(N)=S.
What is the InChIKey of 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea?
The InChIKey is BKVHIKXUBIVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-13(9(11)17)12-8(15)10(16)6-14-4-2-7(10)3-5-14/h7,16H,2-6H2,1H3,(H2,11,17)(H,12,15).
What are the key properties of 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea?
1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea has a molecular weight of 258.35 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl)amino]-1-methylthiourea is sourced from PubChem (CID 20849632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).