1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea

C15H14F2N2OS — CID 23792278

IUPAC1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H14F2N2OS/c1-21-12-4-2-3-11(8-12)19-15(20)18-9-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyXHJRZYMONDSFKP-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.01
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea

1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 23792278) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID23792278
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H14F2N2OS/c1-21-12-4-2-3-11(8-12)19-15(20)18-9-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyXHJRZYMONDSFKP-UHFFFAOYSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Fluorobenzyl)-3-phenylurea
CID 896691
N-benzyl-N'-[4-(methylthio)phenyl]urea
CID 2822858
1-[3-(Methylsulfanyl)phenyl]-3-phenylurea
CID 892929
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-(3-Methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
CID 2554265
1-(1-Benzyl-piperidin-4-yl)-3-(4-methylsulfanyl-phenyl)-urea
CID 10594382
1-[3-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]propyl]-3-(3-methylsulfinylphenyl)urea
CID 44295286
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-methylsulfanyl-phenyl)-urea
CID 44295306
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(4-methylsulfanyl-phenyl)-urea
CID 44295554
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-methanesulfonyl-phenyl)-urea
CID 44295555
1-[2-(4-Fluoro-phenyl)-ethyl]-3-phenyl-urea
CID 808392
N-(2,4-Difluorophenyl)-N'-(4-phenylbutyl)urea
CID 24818673

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea (CID 23792278) is 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is XHJRZYMONDSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-21-12-4-2-3-11(8-12)19-15(20)18-9-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea?
1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 308.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 23792278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).