1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea

C21H22N2OS — CID 8657836

IUPAC1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)N[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H22N2OS/c1-3-24-18-13-11-17(12-14-18)23-21(25)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-15H,3H2,1-2H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyZIFKMBHUCYROBX-OAHLLOKOSA-N
MW350.49 g/mol
LogP5.29
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea

1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea (PubChem CID 8657836) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
PubChem CID8657836
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
SMILESCCOc1ccc(NC(=S)N[C@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H22N2OS/c1-3-24-18-13-11-17(12-14-18)23-21(25)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-15H,3H2,1-2H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyZIFKMBHUCYROBX-OAHLLOKOSA-N
XLogP5.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657834
1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8657829
N-(4-ethoxyphenyl)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397488
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
1-(4-ethoxyphenyl)-3-[(1R)-1-(furan-2-yl)ethyl]thiourea
CID 8599987
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-[(1S)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
CID 3003559
[2-(4-ethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397491
N-[(4-ethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 60590175
1-(2-methylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657843

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea (CID 8657836) is 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea is CCOc1ccc(NC(=S)N[C@H](C)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The InChIKey is ZIFKMBHUCYROBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-3-24-18-13-11-17(12-14-18)23-21(25)22-15(2)19-10-6-8-16-7-4-5-9-20(16)19/h4-15H,3H2,1-2H3,(H2,22,23,25)/t15-/m1/s1.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea has a molecular weight of 350.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea is sourced from PubChem (CID 8657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).