1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C16H22FN3O2S — CID 8728397

IUPAC1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)COc1ccccc1F
InChIInChI=1S/C16H22FN3O2S/c1-11-6-2-4-8-13(11)18-16(23)20-19-15(21)10-22-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13-/m1/s1
InChIKeySYSXBIGZYCAZNJ-DGCLKSJQSA-N
MW339.44 g/mol
LogP2.28
Rot. Bonds4

About 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8728397) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8728397
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)COc1ccccc1F
InChIInChI=1S/C16H22FN3O2S/c1-11-6-2-4-8-13(11)18-16(23)20-19-15(21)10-22-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13-/m1/s1
InChIKeySYSXBIGZYCAZNJ-DGCLKSJQSA-N
XLogP2.28
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
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-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8767842
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
2-(2-fluorophenoxy)-N-(2-hydroxycyclohexyl)acetamide
CID 62360872
2-(2-methoxyphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7834380
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
N-[(1S,2R)-2-methylcyclohexyl]-2-(2-phenylphenoxy)acetamide
CID 7478838
N-[(1S,2R)-2-methylcyclohexyl]-2-naphthalen-1-yloxyacetamide
CID 2504510
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
2-[2-(methylaminomethyl)phenoxy]-N-(2-methylcyclohexyl)acetamide
CID 106484685
N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
4-[(2-fluorophenoxy)methyl]-5-methyl-N-(2-methylcyclohexyl)-1,2-oxazole-3-carboxamide
CID 19490314

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8728397) is 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)COc1ccccc1F.
What is the InChIKey of 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is SYSXBIGZYCAZNJ-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-11-6-2-4-8-13(11)18-16(23)20-19-15(21)10-22-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13-/m1/s1.
What are the key properties of 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 339.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).