1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea

C17H18FN3O3S — CID 52590808

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCCCSc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O3S/c1-12-3-6-14(11-16(12)21(23)24)20-17(22)19-9-2-10-25-15-7-4-13(18)5-8-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,22)
InChIKeyNQXNECCPGGLVBX-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.35
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 52590808) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
PubChem CID52590808
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCCCSc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O3S/c1-12-3-6-14(11-16(12)21(23)24)20-17(22)19-9-2-10-25-15-7-4-13(18)5-8-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,22)
InChIKeyNQXNECCPGGLVBX-UHFFFAOYSA-N
XLogP4.35
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
CID 27802160
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56554465
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56557413
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821516
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
CID 47034684
2-chloro-4-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 26576304
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
CID 55697446
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16962341

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea (CID 52590808) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea is Cc1ccc(NC(=O)NCCCSc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is NQXNECCPGGLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-12-3-6-14(11-16(12)21(23)24)20-17(22)19-9-2-10-25-15-7-4-13(18)5-8-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea?
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 363.41 g/mol, XLogP of 4.35, 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-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 52590808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).