1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea

C21H20N2O3S — CID 108869420

IUPAC1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccccc2Sc2ccccc2)cc(OC)c1
InChIInChI=1S/C21H20N2O3S/c1-25-16-12-15(13-17(14-16)26-2)22-21(24)23-19-10-6-7-11-20(19)27-18-8-4-3-5-9-18/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyNQIDCAUCUFLFOI-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.50
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea

1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea (PubChem CID 108869420) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
PubChem CID108869420
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccccc2Sc2ccccc2)cc(OC)c1
InChIInChI=1S/C21H20N2O3S/c1-25-16-12-15(13-17(14-16)26-2)22-21(24)23-19-10-6-7-11-20(19)27-18-8-4-3-5-9-18/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyNQIDCAUCUFLFOI-UHFFFAOYSA-N
XLogP5.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 17298814
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94011837
1-(4-methoxyphenyl)-3-(2-methylsulfanylphenyl)urea
CID 6465507
ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate
CID 108865530
1-[2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)urea
CID 108899866
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
1-(3,5-dimethoxybenzoyl)-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 55759173
1-(phenoxymethyl)-3-(2-phenylsulfanylphenyl)urea
CID 108888842
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea (CID 108869420) is 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea is COc1cc(NC(=O)Nc2ccccc2Sc2ccccc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea?
The InChIKey is NQIDCAUCUFLFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-16-12-15(13-17(14-16)26-2)22-21(24)23-19-10-6-7-11-20(19)27-18-8-4-3-5-9-18/h3-14H,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea?
1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea has a molecular weight of 380.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea is sourced from PubChem (CID 108869420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).