1,3-bis[(2-methoxyphenyl)sulfanyl]urea

C15H16N2O3S2 — CID 123582415

IUPAC1,3-bis[(2-methoxyphenyl)sulfanyl]urea
SMILESCOc1ccccc1SNC(=O)NSc1ccccc1OC
InChIInChI=1S/C15H16N2O3S2/c1-19-11-7-3-5-9-13(11)21-16-15(18)17-22-14-10-6-4-8-12(14)20-2/h3-10H,1-2H3,(H2,16,17,18)
InChIKeyAGHRHXLCYRZOQY-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.72
Rot. Bonds6

About 1,3-bis[(2-methoxyphenyl)sulfanyl]urea

1,3-bis[(2-methoxyphenyl)sulfanyl]urea (PubChem CID 123582415) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1,3-bis[(2-methoxyphenyl)sulfanyl]urea.

Molecular Properties

Compound Name1,3-bis[(2-methoxyphenyl)sulfanyl]urea
PubChem CID123582415
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name1,3-bis[(2-methoxyphenyl)sulfanyl]urea
SMILESCOc1ccccc1SNC(=O)NSc1ccccc1OC
InChIInChI=1S/C15H16N2O3S2/c1-19-11-7-3-5-9-13(11)21-16-15(18)17-22-14-10-6-4-8-12(14)20-2/h3-10H,1-2H3,(H2,16,17,18)
InChIKeyAGHRHXLCYRZOQY-UHFFFAOYSA-N
XLogP3.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
2-(2-methoxyphenyl)sulfanylpropanedioate
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CID 54020197
(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
CID 67266710
5-(2-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162447
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
S-(2-methoxyphenyl) 4-methylbenzenecarbothioate
CID 71424102
1-methoxy-2-(methyldisulfanyl)benzene
CID 22419793
(2S)-N-(ethylcarbamoyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214626
(2R)-N-cyclopropyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214634
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-methoxyphenyl)sulfanyl]urea?
The IUPAC name of 1,3-bis[(2-methoxyphenyl)sulfanyl]urea (CID 123582415) is 1,3-bis[(2-methoxyphenyl)sulfanyl]urea.
What is the SMILES notation for 1,3-bis[(2-methoxyphenyl)sulfanyl]urea?
The canonical SMILES for 1,3-bis[(2-methoxyphenyl)sulfanyl]urea is COc1ccccc1SNC(=O)NSc1ccccc1OC.
What is the InChIKey of 1,3-bis[(2-methoxyphenyl)sulfanyl]urea?
The InChIKey is AGHRHXLCYRZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-19-11-7-3-5-9-13(11)21-16-15(18)17-22-14-10-6-4-8-12(14)20-2/h3-10H,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-bis[(2-methoxyphenyl)sulfanyl]urea?
1,3-bis[(2-methoxyphenyl)sulfanyl]urea has a molecular weight of 336.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-methoxyphenyl)sulfanyl]urea is sourced from PubChem (CID 123582415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).