1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea

C16H22FN3OS — CID 8727937

IUPAC1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
SMILESO=C1CCCCCN1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C16H22FN3OS/c17-13-7-3-4-8-14(13)19-16(22)18-10-6-12-20-11-5-1-2-9-15(20)21/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,19,22)
InChIKeyGCRWMKMHTOGBIK-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.90
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea

1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea (PubChem CID 8727937) has the molecular formula C16H22FN3OS and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
PubChem CID8727937
Molecular FormulaC16H22FN3OS
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
SMILESO=C1CCCCCN1CCCNC(=S)Nc1ccccc1F
InChIInChI=1S/C16H22FN3OS/c17-13-7-3-4-8-14(13)19-16(22)18-10-6-12-20-11-5-1-2-9-15(20)21/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,19,22)
InChIKeyGCRWMKMHTOGBIK-UHFFFAOYSA-N
XLogP2.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 5178694
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 100686060
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
1-(2-fluorophenyl)-5-oxo-N-[3-(2-oxoazepan-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46684406
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea (CID 8727937) is 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea is O=C1CCCCCN1CCCNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The InChIKey is GCRWMKMHTOGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3OS/c17-13-7-3-4-8-14(13)19-16(22)18-10-6-12-20-11-5-1-2-9-15(20)21/h3-4,7-8H,1-2,5-6,9-12H2,(H2,18,19,22).
What are the key properties of 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea has a molecular weight of 323.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea is sourced from PubChem (CID 8727937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).