1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea

C16H18N2O2S — CID 805710

IUPAC1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-19-14-8-6-12(7-9-14)11-17-16(21)18-13-4-3-5-15(10-13)20-2/h3-10H,11H2,1-2H3,(H2,17,18,21)
InChIKeyBHGATUDBWRVWTM-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.19
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 805710) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID805710
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-19-14-8-6-12(7-9-14)11-17-16(21)18-13-4-3-5-15(10-13)20-2/h3-10H,11H2,1-2H3,(H2,17,18,21)
InChIKeyBHGATUDBWRVWTM-UHFFFAOYSA-N
XLogP3.19
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.19
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
N-(4-Methoxybenzyl)aniline
CID 408377
US9205085, Msx-205
CID 23656764
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 805710) is 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is BHGATUDBWRVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-19-14-8-6-12(7-9-14)11-17-16(21)18-13-4-3-5-15(10-13)20-2/h3-10H,11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 302.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 805710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).