1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea

C20H21FN4OS — CID 56554465

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN4OS/c1-15-10-12-23-25(15)18-5-2-4-17(14-18)24-20(26)22-11-3-13-27-19-8-6-16(21)7-9-19/h2,4-10,12,14H,3,11,13H2,1H3,(H2,22,24,26)
InChIKeyXTFOULWGGQBCKI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.62
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea (PubChem CID 56554465) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
PubChem CID56554465
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN4OS/c1-15-10-12-23-25(15)18-5-2-4-17(14-18)24-20(26)22-11-3-13-27-19-8-6-16(21)7-9-19/h2,4-10,12,14H,3,11,13H2,1H3,(H2,22,24,26)
InChIKeyXTFOULWGGQBCKI-UHFFFAOYSA-N
XLogP4.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614368
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 56554558
1-(1-ethylpiperidin-4-yl)-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56827020
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
CID 52593675
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
CID 55697446
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56554495
2-(diethylamino)-N-[3-(5-methylpyrazol-1-yl)phenyl]-2-phenylacetamide
CID 56538997
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122078184
3-(benzenesulfonamido)-N-[3-(4-fluorophenyl)sulfanylpropyl]benzamide
CID 27802378

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea (CID 56554465) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea is Cc1ccnn1-c1cccc(NC(=O)NCCCSc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The InChIKey is XTFOULWGGQBCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-15-10-12-23-25(15)18-5-2-4-17(14-18)24-20(26)22-11-3-13-27-19-8-6-16(21)7-9-19/h2,4-10,12,14H,3,11,13H2,1H3,(H2,22,24,26).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea has a molecular weight of 384.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea is sourced from PubChem (CID 56554465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).