1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea

C24H32N2OS — CID 3058251

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea
SMILESCCCCCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C24H32N2OS/c1-2-3-4-5-6-7-12-17-25-24(27)26-23-20-14-9-8-13-19(20)18-28-22-16-11-10-15-21(22)23/h8-11,13-16,23H,2-7,12,17-18H2,1H3,(H2,25,26,27)
InChIKeyVQZWAGQTKAFMOT-UHFFFAOYSA-N
MW396.60 g/mol
LogP6.43
Rot. Bonds9

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea (PubChem CID 3058251) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea
PubChem CID3058251
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea
SMILESCCCCCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C24H32N2OS/c1-2-3-4-5-6-7-12-17-25-24(27)26-23-20-14-9-8-13-19(20)18-28-22-16-11-10-15-21(22)23/h8-11,13-16,23H,2-7,12,17-18H2,1H3,(H2,25,26,27)
InChIKeyVQZWAGQTKAFMOT-UHFFFAOYSA-N
XLogP6.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea (CID 3058251) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea is CCCCCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea?
The InChIKey is VQZWAGQTKAFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-2-3-4-5-6-7-12-17-25-24(27)26-23-20-14-9-8-13-19(20)18-28-22-16-11-10-15-21(22)23/h8-11,13-16,23H,2-7,12,17-18H2,1H3,(H2,25,26,27).
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea has a molecular weight of 396.60 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-nonylurea is sourced from PubChem (CID 3058251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).