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

C34H38N4O3S2 — CID 21153532

IUPACbis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
SMILESCCNC(=O)NC1c2ccccc2CSc2ccccc21.CCNC(=O)NC1c2ccccc2CSc2ccccc21.O
InChIInChI=1S/2C17H18N2OS.H2O/c2*1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h2*3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2
InChIKeyKWJCUEOLEVTQIH-UHFFFAOYSA-N
MW614.84 g/mol
LogP6.58
Rot. Bonds4

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

bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate (PubChem CID 21153532) has the molecular formula C34H38N4O3S2 and a molecular weight of 614.84 g/mol. Its IUPAC name is bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate.

Molecular Properties

Compound Namebis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
PubChem CID21153532
Molecular FormulaC34H38N4O3S2
Molecular Weight614.84 g/mol
Exact Mass614.24
IUPAC Namebis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
SMILESCCNC(=O)NC1c2ccccc2CSc2ccccc21.CCNC(=O)NC1c2ccccc2CSc2ccccc21.O
InChIInChI=1S/2C17H18N2OS.H2O/c2*1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h2*3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2
InChIKeyKWJCUEOLEVTQIH-UHFFFAOYSA-N
XLogP6.58
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 1032697
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
1-ethyl-3-[(1S,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 54214032
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
CID 1032803
2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid
CID 87715692
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
CID 67471743
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one
CID 142965501

Frequently Asked Questions

What is the IUPAC name of bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate?
The IUPAC name of bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate (CID 21153532) is bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate.
What is the SMILES notation for bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate?
The canonical SMILES for bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate is CCNC(=O)NC1c2ccccc2CSc2ccccc21.CCNC(=O)NC1c2ccccc2CSc2ccccc21.O.
What is the InChIKey of bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate?
The InChIKey is KWJCUEOLEVTQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2OS.H2O/c2*1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16;/h2*3-10,16H,2,11H2,1H3,(H2,18,19,20);1H2.
What are the key properties of bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate?
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate has a molecular weight of 614.84 g/mol, XLogP of 6.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate is sourced from PubChem (CID 21153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).