3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea

C16H23N3OS2 — CID 124615981

IUPAC3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESCc1cc([C@H](C)NC(=O)N(C)C[C@@H](C)c2nccs2)c(C)s1
InChIInChI=1S/C16H23N3OS2/c1-10(15-17-6-7-21-15)9-19(5)16(20)18-12(3)14-8-11(2)22-13(14)4/h6-8,10,12H,9H2,1-5H3,(H,18,20)/t10-,12+/m1/s1
InChIKeyFLQDGWXUZZOPKL-PWSUYJOCSA-N
MW337.51 g/mol
LogP4.33
Rot. Bonds5

About 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea

3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 124615981) has the molecular formula C16H23N3OS2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID124615981
Molecular FormulaC16H23N3OS2
Molecular Weight337.51 g/mol
Exact Mass337.13
IUPAC Name3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESCc1cc([C@H](C)NC(=O)N(C)C[C@@H](C)c2nccs2)c(C)s1
InChIInChI=1S/C16H23N3OS2/c1-10(15-17-6-7-21-15)9-19(5)16(20)18-12(3)14-8-11(2)22-13(14)4/h6-8,10,12H,9H2,1-5H3,(H,18,20)/t10-,12+/m1/s1
InChIKeyFLQDGWXUZZOPKL-PWSUYJOCSA-N
XLogP4.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
CID 97351061
1-methyl-3-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
CID 97351606
1-methyl-3-(thiadiazol-5-yl)-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 102562764
1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97350993
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 84600514
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
3-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
CID 97067920
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 86986105
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
3-(dimethylsulfamoyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 75514559
3-[(6-methoxy-2-pyridinyl)methyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 75477201
4-[methyl-[2-(1,3-thiazol-2-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 120550709

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea (CID 124615981) is 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea is Cc1cc([C@H](C)NC(=O)N(C)C[C@@H](C)c2nccs2)c(C)s1.
What is the InChIKey of 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is FLQDGWXUZZOPKL-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H23N3OS2/c1-10(15-17-6-7-21-15)9-19(5)16(20)18-12(3)14-8-11(2)22-13(14)4/h6-8,10,12H,9H2,1-5H3,(H,18,20)/t10-,12+/m1/s1.
What are the key properties of 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 337.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 124615981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).