1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea

C17H20N2OS — CID 4666510

IUPAC1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-3-20-16-11-9-15(10-12-16)18-17(21)19(2)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,18,21)
InChIKeyZKMRTILZNONSRL-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.91
Rot. Bonds5

About 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea

1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea (PubChem CID 4666510) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
PubChem CID4666510
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-3-20-16-11-9-15(10-12-16)18-17(21)19(2)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,18,21)
InChIKeyZKMRTILZNONSRL-UHFFFAOYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.91
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

1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
CID 8682661
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227324
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 55370905
(2S)-2-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 9274605
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048
3-(4-ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea (CID 4666510) is 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea is CCOc1ccc(NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea?
The InChIKey is ZKMRTILZNONSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-3-20-16-11-9-15(10-12-16)18-17(21)19(2)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,18,21).
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea?
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea has a molecular weight of 300.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 4666510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).