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

C17H24FN3O2S — CID 8767842

IUPAC1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccccc1F
InChIInChI=1S/C17H24FN3O2S/c1-11-7-3-5-9-14(11)19-17(24)21-20-16(22)12(2)23-15-10-6-4-8-13(15)18/h4,6,8,10-12,14H,3,5,7,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,14+/m1/s1
InChIKeyBSNDYWGCEHHWCR-BZPMIXESSA-N
MW353.46 g/mol
LogP2.67
Rot. Bonds4

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

1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8767842) has the molecular formula C17H24FN3O2S and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8767842
Molecular FormulaC17H24FN3O2S
Molecular Weight353.46 g/mol
Exact Mass353.16
IUPAC Name1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccccc1F
InChIInChI=1S/C17H24FN3O2S/c1-11-7-3-5-9-14(11)19-17(24)21-20-16(22)12(2)23-15-10-6-4-8-13(15)18/h4,6,8,10-12,14H,3,5,7,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,14+/m1/s1
InChIKeyBSNDYWGCEHHWCR-BZPMIXESSA-N
XLogP2.67
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.67
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-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8770730
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
N'-[2-(2-fluorophenoxy)propanoyl]cyclobutanecarbohydrazide
CID 18158775
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8768879
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8767842) is 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccccc1F.
What is the InChIKey of 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is BSNDYWGCEHHWCR-BZPMIXESSA-N. The full InChI is InChI=1S/C17H24FN3O2S/c1-11-7-3-5-9-14(11)19-17(24)21-20-16(22)12(2)23-15-10-6-4-8-13(15)18/h4,6,8,10-12,14H,3,5,7,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,14+/m1/s1.
What are the key properties of 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 353.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8767842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).