1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea

C22H25N3OS — CID 108738416

IUPAC1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(-c2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-4-25(5-2)22(26)23-14-17-8-12-19(13-9-17)21-24-20(15-27-21)18-10-6-16(3)7-11-18/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)
InChIKeyRBQYLMQOAFSIOV-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.34
Rot. Bonds6

About 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea

1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea (PubChem CID 108738416) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
PubChem CID108738416
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(-c2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-4-25(5-2)22(26)23-14-17-8-12-19(13-9-17)21-24-20(15-27-21)18-10-6-16(3)7-11-18/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)
InChIKeyRBQYLMQOAFSIOV-UHFFFAOYSA-N
XLogP5.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364
2-methoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738461
phenyl N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 108738413
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-phenylpropanamide
CID 108738477
4-fluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108761184
3,4-dimethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738384
2-bromo-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108761194
2,3,4-trifluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738396
N-[2-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]acetamide
CID 9343361
ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108761174
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
N-[4-[2-[(diethylcarbamoylamino)methyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110351825

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea (CID 108738416) is 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea is CCN(CC)C(=O)NCc1ccc(-c2nc(-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
The InChIKey is RBQYLMQOAFSIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-4-25(5-2)22(26)23-14-17-8-12-19(13-9-17)21-24-20(15-27-21)18-10-6-16(3)7-11-18/h6-13,15H,4-5,14H2,1-3H3,(H,23,26).
What are the key properties of 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea?
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea has a molecular weight of 379.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 108738416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).