1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea

C15H18N2OS2 — CID 8725605

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@@H](C)c2cccs2)cc1
InChIInChI=1S/C15H18N2OS2/c1-11(14-4-3-9-20-14)17-15(19)16-10-12-5-7-13(18-2)8-6-12/h3-9,11H,10H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyYBFKMGOLFVBMIG-NSHDSACASA-N
MW306.46 g/mol
LogP3.48
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea (PubChem CID 8725605) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
PubChem CID8725605
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@@H](C)c2cccs2)cc1
InChIInChI=1S/C15H18N2OS2/c1-11(14-4-3-9-20-14)17-15(19)16-10-12-5-7-13(18-2)8-6-12/h3-9,11H,10H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyYBFKMGOLFVBMIG-NSHDSACASA-N
XLogP3.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.48
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

1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
CID 3838733
1-(1-methoxypropan-2-yl)-3-(1-thiophen-2-ylethyl)thiourea
CID 115570731
1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8771215
1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
CID 9478932
N-[(4-methoxyphenyl)methyl]-N'-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665794
N-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 90524306

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea (CID 8725605) is 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea is COc1ccc(CNC(=S)N[C@@H](C)c2cccs2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea?
The InChIKey is YBFKMGOLFVBMIG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-11(14-4-3-9-20-14)17-15(19)16-10-12-5-7-13(18-2)8-6-12/h3-9,11H,10H2,1-2H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea has a molecular weight of 306.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8725605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).