1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea

C21H22N2S — CID 8657853

IUPAC1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1cccc(NC(=S)N[C@H](C)c2cccc3ccccc23)c1C
InChIInChI=1S/C21H22N2S/c1-14-8-6-13-20(15(14)2)23-21(24)22-16(3)18-12-7-10-17-9-4-5-11-19(17)18/h4-13,16H,1-3H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyOAKJWUQWVLWZDC-MRXNPFEDSA-N
MW334.49 g/mol
LogP5.50
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea

1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea (PubChem CID 8657853) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
PubChem CID8657853
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1cccc(NC(=S)N[C@H](C)c2cccc3ccccc23)c1C
InChIInChI=1S/C21H22N2S/c1-14-8-6-13-20(15(14)2)23-21(24)22-16(3)18-12-7-10-17-9-4-5-11-19(17)18/h4-13,16H,1-3H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyOAKJWUQWVLWZDC-MRXNPFEDSA-N
XLogP5.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.50
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-(2-methylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657843
1-(4-methylphenyl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8657829
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396682
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
2-methyl-N-(1-naphthalen-1-ylethyl)aniline
CID 43103327
1-(4-methoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657834
1-[(1S)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
CID 3003559
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea (CID 8657853) is 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea is Cc1cccc(NC(=S)N[C@H](C)c2cccc3ccccc23)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
The InChIKey is OAKJWUQWVLWZDC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2S/c1-14-8-6-13-20(15(14)2)23-21(24)22-16(3)18-12-7-10-17-9-4-5-11-19(17)18/h4-13,16H,1-3H3,(H2,22,23,24)/t16-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea?
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea has a molecular weight of 334.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea is sourced from PubChem (CID 8657853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).