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

C17H23FN2OS — CID 71887422

IUPAC1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
SMILESFc1ccc2c(c1)C(NC(=S)NC1CCCCC1)CCCO2
InChIInChI=1S/C17H23FN2OS/c18-12-8-9-16-14(11-12)15(7-4-10-21-16)20-17(22)19-13-5-2-1-3-6-13/h8-9,11,13,15H,1-7,10H2,(H2,19,20,22)
InChIKeyPRIJJTBYBBGPRR-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.84
Rot. Bonds2

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

1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea (PubChem CID 71887422) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
PubChem CID71887422
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
SMILESFc1ccc2c(c1)C(NC(=S)NC1CCCCC1)CCCO2
InChIInChI=1S/C17H23FN2OS/c18-12-8-9-16-14(11-12)15(7-4-10-21-16)20-17(22)19-13-5-2-1-3-6-13/h8-9,11,13,15H,1-7,10H2,(H2,19,20,22)
InChIKeyPRIJJTBYBBGPRR-UHFFFAOYSA-N
XLogP3.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
CID 71937887
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 56798680
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 136551922
2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 94486393

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea (CID 71887422) is 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea is Fc1ccc2c(c1)C(NC(=S)NC1CCCCC1)CCCO2.
What is the InChIKey of 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea?
The InChIKey is PRIJJTBYBBGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS/c18-12-8-9-16-14(11-12)15(7-4-10-21-16)20-17(22)19-13-5-2-1-3-6-13/h8-9,11,13,15H,1-7,10H2,(H2,19,20,22).
What are the key properties of 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea?
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea has a molecular weight of 322.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea is sourced from PubChem (CID 71887422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).