1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea

C15H21FN2O2S — CID 91816854

IUPAC1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea
SMILESCOC1(CNC(=O)NCc2ccc(F)cc2)CCSCC1
InChIInChI=1S/C15H21FN2O2S/c1-20-15(6-8-21-9-7-15)11-18-14(19)17-10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H2,17,18,19)
InChIKeyCBXFQIBLOCTVRQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.54
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea

1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea (PubChem CID 91816854) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea
PubChem CID91816854
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea
SMILESCOC1(CNC(=O)NCc2ccc(F)cc2)CCSCC1
InChIInChI=1S/C15H21FN2O2S/c1-20-15(6-8-21-9-7-15)11-18-14(19)17-10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H2,17,18,19)
InChIKeyCBXFQIBLOCTVRQ-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]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

(S)-2-[3-(2-Fluoro-benzyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 7528800
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2007728
1-[(4-Fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53532634
1-[(4-Fluorophenyl)methyl]-1-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53535086
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
1-[1-(4-Fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990752
(R)-3-({[(p-fluorophenyl)methyl]carbamoylcarbonylamino}methyl)-3-methoxytetrahydrothiophene
CID 97414770
N-benzyl-4-(2-methoxyethyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113036
1-Benzyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787406

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea (CID 91816854) is 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea is COC1(CNC(=O)NCc2ccc(F)cc2)CCSCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea?
The InChIKey is CBXFQIBLOCTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-20-15(6-8-21-9-7-15)11-18-14(19)17-10-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea has a molecular weight of 312.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(4-methoxythian-4-yl)methyl]urea is sourced from PubChem (CID 91816854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).