1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

C20H20N2OS2 — CID 4164397

IUPAC1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c1
InChIInChI=1S/C20H20N2OS2/c1-23-18-10-5-9-17(13-18)21-20(24)22(15-19-11-6-12-25-19)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,21,24)
InChIKeyUBZRHKFUIJZBNR-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.16
Rot. Bonds6

About 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4164397) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4164397
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c1
InChIInChI=1S/C20H20N2OS2/c1-23-18-10-5-9-17(13-18)21-20(24)22(15-19-11-6-12-25-19)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,21,24)
InChIKeyUBZRHKFUIJZBNR-UHFFFAOYSA-N
XLogP5.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.16
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-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658709
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
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
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
2-[acetyl(benzyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113161287

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4164397) is 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is UBZRHKFUIJZBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-23-18-10-5-9-17(13-18)21-20(24)22(15-19-11-6-12-25-19)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,21,24).
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 368.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4164397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).