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

C18H22N2OS — CID 17385327

IUPAC1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C18H22N2OS/c1-3-19-18(22)20(13-15-7-5-4-6-8-15)14-16-9-11-17(21-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,19,22)
InChIKeyDEVWGUHGZYBCDV-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.59
Rot. Bonds6

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

1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 17385327) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID17385327
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C18H22N2OS/c1-3-19-18(22)20(13-15-7-5-4-6-8-15)14-16-9-11-17(21-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,19,22)
InChIKeyDEVWGUHGZYBCDV-UHFFFAOYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.59
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-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584
1,1-dibenzyl-3-butylthiourea
CID 3522415
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (CID 17385327) is 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is CCNC(=S)N(Cc1ccccc1)Cc1ccc(OC)cc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is DEVWGUHGZYBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-19-18(22)20(13-15-7-5-4-6-8-15)14-16-9-11-17(21-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,19,22).
What are the key properties of 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 314.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17385327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).