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

C21H26N2OS — CID 3058250

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea
SMILESCCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-2-3-4-9-14-22-21(24)23-20-17-11-6-5-10-16(17)15-25-19-13-8-7-12-18(19)20/h5-8,10-13,20H,2-4,9,14-15H2,1H3,(H2,22,23,24)
InChIKeyWOWUIZDCLQJAIJ-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.26
Rot. Bonds6

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea (PubChem CID 3058250) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea
PubChem CID3058250
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea
SMILESCCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H26N2OS/c1-2-3-4-9-14-22-21(24)23-20-17-11-6-5-10-16(17)15-25-19-13-8-7-12-18(19)20/h5-8,10-13,20H,2-4,9,14-15H2,1H3,(H2,22,23,24)
InChIKeyWOWUIZDCLQJAIJ-UHFFFAOYSA-N
XLogP5.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.26
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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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
Urea, N,N'-bis(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3058254
N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1-methylethyl ester
CID 3058244
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, butyl ester
CID 3058245
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)-
CID 3058252
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethyl-, hydrate (2:1)
CID 3058255
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(2-hydroxyethyl)-
CID 3058253
Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
N-(benzylcarbamoyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2105417

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea (CID 3058250) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea is CCCCCCNC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea?
The InChIKey is WOWUIZDCLQJAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-2-3-4-9-14-22-21(24)23-20-17-11-6-5-10-16(17)15-25-19-13-8-7-12-18(19)20/h5-8,10-13,20H,2-4,9,14-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea has a molecular weight of 354.52 g/mol, XLogP of 5.26, 6 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-hexylurea is sourced from PubChem (CID 3058250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).