1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

C23H26N2S2 — CID 8658703

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)cc1C
InChIInChI=1S/C23H26N2S2/c1-17-11-12-21(14-18(17)2)24-23(26)25(16-20-8-5-4-6-9-20)19(3)15-22-10-7-13-27-22/h4-14,19H,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyKWCBEUSJCDFLAB-IBGZPJMESA-N
MW394.61 g/mol
LogP6.20
Rot. Bonds6

About 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 8658703) has the molecular formula C23H26N2S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID8658703
Molecular FormulaC23H26N2S2
Molecular Weight394.61 g/mol
Exact Mass394.15
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)cc1C
InChIInChI=1S/C23H26N2S2/c1-17-11-12-21(14-18(17)2)24-23(26)25(16-20-8-5-4-6-9-20)19(3)15-22-10-7-13-27-22/h4-14,19H,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyKWCBEUSJCDFLAB-IBGZPJMESA-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-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658709
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
CID 5160056
1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea
CID 52524558
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 8658703) is 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2)[C@@H](C)Cc2cccs2)cc1C.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is KWCBEUSJCDFLAB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2S2/c1-17-11-12-21(14-18(17)2)24-23(26)25(16-20-8-5-4-6-9-20)19(3)15-22-10-7-13-27-22/h4-14,19H,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-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-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 8658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).