1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea

C23H26N2S2 — CID 8658715

IUPAC1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccccc2)[C@H](C)Cc2cccs2)c1C
InChIInChI=1S/C23H26N2S2/c1-17-9-7-13-22(19(17)3)24-23(26)25(16-20-10-5-4-6-11-20)18(2)15-21-12-8-14-27-21/h4-14,18H,15-16H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyWGSBVZRMXQVQPT-GOSISDBHSA-N
MW394.61 g/mol
LogP6.20
Rot. Bonds6

About 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea

1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 8658715) has the molecular formula C23H26N2S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID8658715
Molecular FormulaC23H26N2S2
Molecular Weight394.61 g/mol
Exact Mass394.15
IUPAC Name1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccccc2)[C@H](C)Cc2cccs2)c1C
InChIInChI=1S/C23H26N2S2/c1-17-9-7-13-22(19(17)3)24-23(26)25(16-20-10-5-4-6-11-20)18(2)15-21-12-8-14-27-21/h4-14,18H,15-16H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyWGSBVZRMXQVQPT-GOSISDBHSA-N
XLogP6.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.20
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-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658709
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
N-benzyl-N-[(2R)-1-thiophen-2-ylpropan-2-yl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 40589296
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984327
1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea
CID 52524558

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 8658715) is 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea is Cc1cccc(NC(=S)N(Cc2ccccc2)[C@H](C)Cc2cccs2)c1C.
What is the InChIKey of 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is WGSBVZRMXQVQPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2S2/c1-17-9-7-13-22(19(17)3)24-23(26)25(16-20-10-5-4-6-11-20)18(2)15-21-12-8-14-27-21/h4-14,18H,15-16H2,1-3H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 394.61 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 8658715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).