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

C10H18N4O2S — CID 6934477

IUPAC1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@]1(O)CN2CCC1CC2
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)/t10-/m1/s1
InChIKeyVTSOZTICPYEVHI-SNVBAGLBSA-N
MW258.35 g/mol
LogP-1.43
Rot. Bonds1

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

1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea (PubChem CID 6934477) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
PubChem CID6934477
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@]1(O)CN2CCC1CC2
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)/t10-/m1/s1
InChIKeyVTSOZTICPYEVHI-SNVBAGLBSA-N
XLogP-1.43
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
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

N-cyclopropyl-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 167964595
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
3-(methylamino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 60796247
1-[(2-cyclopropylacetyl)amino]-3-methylthiourea
CID 130718615
S-[[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305557
S-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]methyl] ethanethioate
CID 97305558
2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetohydrazide
CID 11194977
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
1-cyclopentyl-3-(methylcarbamothioylamino)thiourea
CID 8789272
methyl 4-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441572
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
CID 62399053

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea (CID 6934477) is 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@@]1(O)CN2CCC1CC2.
What is the InChIKey of 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
The InChIKey is VTSOZTICPYEVHI-SNVBAGLBSA-N. 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)/t10-/m1/s1.
What are the key properties of 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea?
1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea has a molecular weight of 258.35 g/mol, XLogP of -1.43, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 6934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).