1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea

C21H22N2O2S — CID 8600127

IUPAC1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
SMILESCOc1cccc(NC(=S)N(C)Cc2ccc3cc(OC)ccc3c2)c1
InChIInChI=1S/C21H22N2O2S/c1-23(21(26)22-18-5-4-6-19(13-18)24-2)14-15-7-8-17-12-20(25-3)10-9-16(17)11-15/h4-13H,14H2,1-3H3,(H,22,26)
InChIKeySJYSFCPCVKJELM-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.69
Rot. Bonds5

About 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea

1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea (PubChem CID 8600127) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
PubChem CID8600127
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
SMILESCOc1cccc(NC(=S)N(C)Cc2ccc3cc(OC)ccc3c2)c1
InChIInChI=1S/C21H22N2O2S/c1-23(21(26)22-18-5-4-6-19(13-18)24-2)14-15-7-8-17-12-20(25-3)10-9-16(17)11-15/h4-13H,14H2,1-3H3,(H,22,26)
InChIKeySJYSFCPCVKJELM-UHFFFAOYSA-N
XLogP4.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-prop-2-enylthiourea
CID 9284034
1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 87044605
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 19452318
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
CID 9284049
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
N-(3-methoxyphenyl)-2-[methyl-[2-[methyl(naphthalen-2-ylmethyl)amino]acetyl]amino]acetamide
CID 8599943
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea (CID 8600127) is 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea is COc1cccc(NC(=S)N(C)Cc2ccc3cc(OC)ccc3c2)c1.
What is the InChIKey of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The InChIKey is SJYSFCPCVKJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-23(21(26)22-18-5-4-6-19(13-18)24-2)14-15-7-8-17-12-20(25-3)10-9-16(17)11-15/h4-13H,14H2,1-3H3,(H,22,26).
What are the key properties of 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea has a molecular weight of 366.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 8600127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).