1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea

C22H28N2O3S — CID 15288267

IUPAC1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
SMILESCOC1(c2cccc(Sc3ccc(N(C)C(=O)N(C)C)cc3)c2)CCOCC1
InChIInChI=1S/C22H28N2O3S/c1-23(2)21(25)24(3)18-8-10-19(11-9-18)28-20-7-5-6-17(16-20)22(26-4)12-14-27-15-13-22/h5-11,16H,12-15H2,1-4H3
InChIKeyQQDUKMWRLUCNFK-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea

1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea (PubChem CID 15288267) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
PubChem CID15288267
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
SMILESCOC1(c2cccc(Sc3ccc(N(C)C(=O)N(C)C)cc3)c2)CCOCC1
InChIInChI=1S/C22H28N2O3S/c1-23(2)21(25)24(3)18-8-10-19(11-9-18)28-20-7-5-6-17(16-20)22(26-4)12-14-27-15-13-22/h5-11,16H,12-15H2,1-4H3
InChIKeyQQDUKMWRLUCNFK-UHFFFAOYSA-N
XLogP4.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
CID 19925659
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
CID 19764814
4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
CID 19764786
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 57117829
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785597
4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
CID 20658773
4-methoxy-4-phenyloxane
CID 21049814
3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea
CID 19925619
1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
CID 19935825
5-[4-(4-methoxyoxan-4-yl)thiophen-2-yl]sulfanyl-1,3-dihydroinden-2-one
CID 54504693
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea (CID 15288267) is 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea is COC1(c2cccc(Sc3ccc(N(C)C(=O)N(C)C)cc3)c2)CCOCC1.
What is the InChIKey of 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea?
The InChIKey is QQDUKMWRLUCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-23(2)21(25)24(3)18-8-10-19(11-9-18)28-20-7-5-6-17(16-20)22(26-4)12-14-27-15-13-22/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea?
1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea has a molecular weight of 400.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea is sourced from PubChem (CID 15288267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).