1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea

C21H19F2N3O3S — CID 163210979

IUPAC1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea
SMILESCOc1ccnc(CSc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c1OC
InChIInChI=1S/C21H19F2N3O3S/c1-28-19-7-8-24-18(20(19)29-2)12-30-17-5-3-15(4-6-17)25-21(27)26-16-10-13(22)9-14(23)11-16/h3-11H,12H2,1-2H3,(H2,25,26,27)
InChIKeyAVHRTWQRMOUXEI-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.31
Rot. Bonds7

About 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea

1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea (PubChem CID 163210979) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea
PubChem CID163210979
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea
SMILESCOc1ccnc(CSc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c1OC
InChIInChI=1S/C21H19F2N3O3S/c1-28-19-7-8-24-18(20(19)29-2)12-30-17-5-3-15(4-6-17)25-21(27)26-16-10-13(22)9-14(23)11-16/h3-11H,12H2,1-2H3,(H2,25,26,27)
InChIKeyAVHRTWQRMOUXEI-UHFFFAOYSA-N
XLogP5.31
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103172567
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
N-(4-fluorophenyl)-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetamide
CID 24536642
2,6-dichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-fluoroaniline
CID 103172686
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxyphenyl)urea
CID 99787005
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-[4-(3-amino-7-methoxy-2,1-benzoxazol-4-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 69168430

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea (CID 163210979) is 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea is COc1ccnc(CSc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c1OC.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea?
The InChIKey is AVHRTWQRMOUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-28-19-7-8-24-18(20(19)29-2)12-30-17-5-3-15(4-6-17)25-21(27)26-16-10-13(22)9-14(23)11-16/h3-11H,12H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea?
1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea has a molecular weight of 431.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 163210979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).