1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea

C20H20N2S — CID 8657829

IUPAC1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C20H20N2S/c1-14-10-12-17(13-11-14)22-20(23)21-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-13,15H,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyIUEQNUDNMZYAJX-HNNXBMFYSA-N
MW320.46 g/mol
LogP5.20
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea

1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea (PubChem CID 8657829) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
PubChem CID8657829
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C20H20N2S/c1-14-10-12-17(13-11-14)22-20(23)21-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-13,15H,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyIUEQNUDNMZYAJX-HNNXBMFYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836
1-(2-methylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657843
1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 8654833
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657853
N-(4-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396986
1-[(1S)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
CID 3003559
1-[2-(dimethylamino)ethyl]-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8724859
1-(2-methoxyethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724827
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
1-cyclohexyl-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8724805
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea (CID 8657829) is 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea is Cc1ccc(NC(=S)N[C@@H](C)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The InChIKey is IUEQNUDNMZYAJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2S/c1-14-10-12-17(13-11-14)22-20(23)21-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-13,15H,1-2H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea has a molecular weight of 320.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea is sourced from PubChem (CID 8657829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).