3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C15H19N3OS2 — CID 71982796

IUPAC3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCCSCc1cccc(NC(=O)N(C)Cc2nccs2)c1
InChIInChI=1S/C15H19N3OS2/c1-3-20-11-12-5-4-6-13(9-12)17-15(19)18(2)10-14-16-7-8-21-14/h4-9H,3,10-11H2,1-2H3,(H,17,19)
InChIKeyRCYHEXWYBHZMIS-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.06
Rot. Bonds6

About 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 71982796) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID71982796
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCCSCc1cccc(NC(=O)N(C)Cc2nccs2)c1
InChIInChI=1S/C15H19N3OS2/c1-3-20-11-12-5-4-6-13(9-12)17-15(19)18(2)10-14-16-7-8-21-14/h4-9H,3,10-11H2,1-2H3,(H,17,19)
InChIKeyRCYHEXWYBHZMIS-UHFFFAOYSA-N
XLogP4.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetamide
CID 126811732
1-methyl-3-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 71865826
3-(4-ethyl-3-nitrophenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375913
3-(3-fluorophenyl)-1-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 71844410
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 87035840
1-benzyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 127514333
3-[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]-N,N-dimethylbenzamide
CID 71865083
N-[4-[(1R)-1-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]ethyl]phenyl]propanamide
CID 95968967
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
3-[3-[[(5-ethyl-2-pyridinyl)methyl-methylcarbamoyl]amino]phenyl]-N,N-dimethylpropanamide
CID 118770912
1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-[3-(diethylaminomethyl)phenyl]-1-methylurea
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 71982796) is 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is CCSCc1cccc(NC(=O)N(C)Cc2nccs2)c1.
What is the InChIKey of 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is RCYHEXWYBHZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-3-20-11-12-5-4-6-13(9-12)17-15(19)18(2)10-14-16-7-8-21-14/h4-9H,3,10-11H2,1-2H3,(H,17,19).
What are the key properties of 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 321.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylsulfanylmethyl)phenyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 71982796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).