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

C17H18N2OS — CID 7112992

IUPAC1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H18N2OS/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)/t16-/m0/s1
InChIKeyUDTQLIFTMFDQAL-INIZCTEOSA-N
MW298.41 g/mol
LogP3.70
Rot. Bonds2

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

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea (PubChem CID 7112992) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
PubChem CID7112992
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H18N2OS/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)/t16-/m0/s1
InChIKeyUDTQLIFTMFDQAL-INIZCTEOSA-N
XLogP3.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
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
ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one
CID 142965501
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626

Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea?
The IUPAC name of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea (CID 7112992) is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea.
What is the SMILES notation for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea?
The canonical SMILES for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea is CCNC(=O)N[C@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea?
The InChIKey is UDTQLIFTMFDQAL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2OS/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)/t16-/m0/s1.
What are the key properties of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea?
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea has a molecular weight of 298.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea is sourced from PubChem (CID 7112992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).