1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

C22H24N2OS2 — CID 8658709

IUPAC1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)c1
InChIInChI=1S/C22H24N2OS2/c1-17(14-21-12-7-13-27-21)24(16-18-8-4-3-5-9-18)22(26)23-19-10-6-11-20(15-19)25-2/h3-13,15,17H,14,16H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyVOARTZFWFKJGEB-KRWDZBQOSA-N
MW396.58 g/mol
LogP5.59
Rot. Bonds7

About 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 8658709) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID8658709
Molecular FormulaC22H24N2OS2
Molecular Weight396.58 g/mol
Exact Mass396.13
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)c1
InChIInChI=1S/C22H24N2OS2/c1-17(14-21-12-7-13-27-21)24(16-18-8-4-3-5-9-18)22(26)23-19-10-6-11-20(15-19)25-2/h3-13,15,17H,14,16H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyVOARTZFWFKJGEB-KRWDZBQOSA-N
XLogP5.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.59
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-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
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
2-(3-methoxyphenyl)-N-[(2R)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 51895007
(2R)-2-cyano-N-(3-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 7119786
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 8658709) is 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is COc1cccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is VOARTZFWFKJGEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-17(14-21-12-7-13-27-21)24(16-18-8-4-3-5-9-18)22(26)23-19-10-6-11-20(15-19)25-2/h3-13,15,17H,14,16H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 396.58 g/mol, XLogP of 5.59, 7 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-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 8658709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).