3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

C18H22FN3OS — CID 71972562

IUPAC3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1
InChIInChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyTTYTUEDTYWMECC-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.99
Rot. Bonds6

About 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea

3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (PubChem CID 71972562) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
PubChem CID71972562
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
SMILESCSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1
InChIInChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyTTYTUEDTYWMECC-UHFFFAOYSA-N
XLogP3.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95264423
3-[(2,5-difluorophenyl)methyl]-1-methyl-1-(1-pyridin-3-ylpentyl)urea
CID 119065675
3-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95774462
3-[2-(2,4-difluorophenyl)ethyl]-1-ethyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628763
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 97055340
3-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95762797
3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97099117
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
1-methyl-3-[(6-propoxy-3-pyridinyl)methyl]-1-(1-pyridin-3-ylethyl)urea
CID 56783571
1-[1-(4-fluorophenyl)ethyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1-methylurea
CID 134006438
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
N-[3-[(1R)-1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]ethyl]phenyl]acetamide
CID 97323540

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea (CID 71972562) is 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is CSCc1cc(F)ccc1CNC(=O)N(C)C(C)c1cccnc1.
What is the InChIKey of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
The InChIKey is TTYTUEDTYWMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-13(14-5-4-8-20-10-14)22(2)18(23)21-11-15-6-7-17(19)9-16(15)12-24-3/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea?
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea has a molecular weight of 347.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 71972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).