1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea

C19H24N2OS — CID 8680251

IUPAC1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C19H24N2OS/c1-4-15-6-10-17(11-7-15)20-19(23)21(3)14-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5,14H2,1-3H3,(H,20,23)
InChIKeyQZNTVFYOZOPOBX-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.48
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea

1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea (PubChem CID 8680251) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
PubChem CID8680251
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C19H24N2OS/c1-4-15-6-10-17(11-7-15)20-19(23)21(3)14-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5,14H2,1-3H3,(H,20,23)
InChIKeyQZNTVFYOZOPOBX-UHFFFAOYSA-N
XLogP4.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
CID 8682661
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
2-(4-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 27823052
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
(2S)-2-[(4-ethoxyphenyl)methyl-methylamino]-N-(4-ethylphenyl)propanamide
CID 8515256
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea (CID 8680251) is 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea is CCOc1ccc(CN(C)C(=S)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea?
The InChIKey is QZNTVFYOZOPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-4-15-6-10-17(11-7-15)20-19(23)21(3)14-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5,14H2,1-3H3,(H,20,23).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea?
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea has a molecular weight of 328.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea is sourced from PubChem (CID 8680251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).