1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea

C19H21FN2OS — CID 71937887

IUPAC1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)NC1CCCOc2ccc(F)cc21)c1ccccc1
InChIInChI=1S/C19H21FN2OS/c1-13(14-6-3-2-4-7-14)21-19(24)22-17-8-5-11-23-18-10-9-15(20)12-16(17)18/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H2,21,22,24)
InChIKeyKHHVOZSRDRQLTM-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.26
Rot. Bonds3

About 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea

1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea (PubChem CID 71937887) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
PubChem CID71937887
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)NC1CCCOc2ccc(F)cc21)c1ccccc1
InChIInChI=1S/C19H21FN2OS/c1-13(14-6-3-2-4-7-14)21-19(24)22-17-8-5-11-23-18-10-9-15(20)12-16(17)18/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H2,21,22,24)
InChIKeyKHHVOZSRDRQLTM-UHFFFAOYSA-N
XLogP4.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea (CID 71937887) is 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea is CC(NC(=S)NC1CCCOc2ccc(F)cc21)c1ccccc1.
What is the InChIKey of 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea?
The InChIKey is KHHVOZSRDRQLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c1-13(14-6-3-2-4-7-14)21-19(24)22-17-8-5-11-23-18-10-9-15(20)12-16(17)18/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea?
1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea has a molecular weight of 344.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 71937887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).