1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate

C17H20N2O2S — CID 21153533

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate
SMILESCCNC(=O)NC1c2ccccc2CSc2ccccc21.O
InChIInChI=1S/C17H18N2OS.H2O/c1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2
InChIKeyATDCKNSRPIZDOT-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.88
Rot. Bonds2

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate (PubChem CID 21153533) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate
PubChem CID21153533
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate
SMILESCCNC(=O)NC1c2ccccc2CSc2ccccc21.O
InChIInChI=1S/C17H18N2OS.H2O/c1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2
InChIKeyATDCKNSRPIZDOT-UHFFFAOYSA-N
XLogP2.88
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
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'-hexyl-
CID 3058250
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
N-(benzylcarbamoyl)-2-phenylsulfanylacetamide
CID 2551637

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate (CID 21153533) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate is CCNC(=O)NC1c2ccccc2CSc2ccccc21.O.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate?
The InChIKey is ATDCKNSRPIZDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS.H2O/c1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;hydrate has a molecular weight of 316.43 g/mol, XLogP of 2.88, 2 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-ethylurea;hydrate is sourced from PubChem (CID 21153533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).