1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea

C20H28FN3OS — CID 98425540

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
SMILESFc1ccc([C@@H](CNC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)N2CCOCC2)cc1
InChIInChI=1S/C20H28FN3OS/c21-17-5-3-15(4-6-17)19(24-7-9-25-10-8-24)13-22-20(26)23-18-12-14-1-2-16(18)11-14/h3-6,14,16,18-19H,1-2,7-13H2,(H2,22,23,26)/t14-,16-,18+,19-/m1/s1
InChIKeyYEABGOAQHOLJOV-SKWUIDRYSA-N
MW377.53 g/mol
LogP2.85
Rot. Bonds5

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea (PubChem CID 98425540) has the molecular formula C20H28FN3OS and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
PubChem CID98425540
Molecular FormulaC20H28FN3OS
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
SMILESFc1ccc([C@@H](CNC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)N2CCOCC2)cc1
InChIInChI=1S/C20H28FN3OS/c21-17-5-3-15(4-6-17)19(24-7-9-25-10-8-24)13-22-20(26)23-18-12-14-1-2-16(18)11-14/h3-6,14,16,18-19H,1-2,7-13H2,(H2,22,23,26)/t14-,16-,18+,19-/m1/s1
InChIKeyYEABGOAQHOLJOV-SKWUIDRYSA-N
XLogP2.85
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
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N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
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2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
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1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684251
1-(4-butylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684253
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119829951
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
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CID 111311739
2,2-dichloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 3673625
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
CID 17459584
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 112503799
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
CID 98606763

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea (CID 98425540) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea is Fc1ccc([C@@H](CNC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)N2CCOCC2)cc1.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The InChIKey is YEABGOAQHOLJOV-SKWUIDRYSA-N. The full InChI is InChI=1S/C20H28FN3OS/c21-17-5-3-15(4-6-17)19(24-7-9-25-10-8-24)13-22-20(26)23-18-12-14-1-2-16(18)11-14/h3-6,14,16,18-19H,1-2,7-13H2,(H2,22,23,26)/t14-,16-,18+,19-/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea has a molecular weight of 377.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea is sourced from PubChem (CID 98425540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).