1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea

C17H19N3O2S — CID 118903236

IUPAC1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(SC3CNC3)cc2)cc1
InChIInChI=1S/C17H19N3O2S/c1-22-14-6-2-12(3-7-14)19-17(21)20-13-4-8-15(9-5-13)23-16-10-18-11-16/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21)
InChIKeyUKQFXHYLULHYGY-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.40
Rot. Bonds5

About 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea

1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 118903236) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID118903236
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(SC3CNC3)cc2)cc1
InChIInChI=1S/C17H19N3O2S/c1-22-14-6-2-12(3-7-14)19-17(21)20-13-4-8-15(9-5-13)23-16-10-18-11-16/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21)
InChIKeyUKQFXHYLULHYGY-UHFFFAOYSA-N
XLogP3.40
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 972027
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
N-[4-(4-methoxyphenyl)sulfanylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 11186079
1H-Imidazol-2-amine, 4,5-dihydro-N-[4-[(3-methoxyphenyl)thio]phenyl]-
CID 11208785
(4,5-Dihydro-1H-imidazol-2-yl)-[4-(4-methoxy-phenylsulfanyl)-phenyl]-amine
CID 11392403
1-Methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 53378974
1-Ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714336
N-(4-methoxyphenyl)-2-(phenylthio)propanamide
CID 2890263
3-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 4879637
N-(4-methoxyphenyl)-1-[(phenylthio)acetyl]-3-piperidinamine
CID 24816678
1-(4-Methoxyphenyl)-3-(4-(methylsulfonyl)phenyl)urea
CID 25110789
1-Propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714337

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea (CID 118903236) is 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(SC3CNC3)cc2)cc1.
What is the InChIKey of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is UKQFXHYLULHYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-22-14-6-2-12(3-7-14)19-17(21)20-13-4-8-15(9-5-13)23-16-10-18-11-16/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea?
1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 329.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118903236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).