1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea

C21H22N2O2S — CID 121134389

IUPAC1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(C(O)c3ccccc3)s2)c1
InChIInChI=1S/C21H22N2O2S/c1-14-10-15(2)12-17(11-14)23-21(25)22-13-18-8-9-19(26-18)20(24)16-6-4-3-5-7-16/h3-12,20,24H,13H2,1-2H3,(H2,22,23,25)
InChIKeyZFBMOHOCPMHQRJ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.77
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea

1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea (PubChem CID 121134389) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
PubChem CID121134389
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2ccc(C(O)c3ccccc3)s2)c1
InChIInChI=1S/C21H22N2O2S/c1-14-10-15(2)12-17(11-14)23-21(25)22-13-18-8-9-19(26-18)20(24)16-6-4-3-5-7-16/h3-12,20,24H,13H2,1-2H3,(H2,22,23,25)
InChIKeyZFBMOHOCPMHQRJ-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
CID 121134396
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 121134338
methyl N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]carbamate
CID 121134072
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2,4-dimethylbenzamide
CID 121134099
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-methylthiophene-2-carboxamide
CID 121134090
N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121133966
5-bromo-2-chloro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzamide
CID 121134203
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzamide
CID 86264191
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 121134188
3,4-difluoro-N-[[5-[(S)-hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzamide
CID 99981817
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]naphthalene-1-carboxamide
CID 121134132
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 121133957

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea (CID 121134389) is 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea is Cc1cc(C)cc(NC(=O)NCc2ccc(C(O)c3ccccc3)s2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea?
The InChIKey is ZFBMOHOCPMHQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-10-15(2)12-17(11-14)23-21(25)22-13-18-8-9-19(26-18)20(24)16-6-4-3-5-7-16/h3-12,20,24H,13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea?
1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea has a molecular weight of 366.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea is sourced from PubChem (CID 121134389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).