1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea

C17H18N2O2S — CID 3058253

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H18N2O2S/c20-10-9-18-17(21)19-16-13-6-2-1-5-12(13)11-22-15-8-4-3-7-14(15)16/h1-8,16,20H,9-11H2,(H2,18,19,21)
InChIKeyGFMVMMLCZYNFJW-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.67
Rot. Bonds3

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea (PubChem CID 3058253) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea
PubChem CID3058253
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H18N2O2S/c20-10-9-18-17(21)19-16-13-6-2-1-5-12(13)11-22-15-8-4-3-7-14(15)16/h1-8,16,20H,9-11H2,(H2,18,19,21)
InChIKeyGFMVMMLCZYNFJW-UHFFFAOYSA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
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'-nonyl-
CID 3058251
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 3088232
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-hydroxypropyl)urea
CID 51081538
1-cyclopropyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
CID 71940760

Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea (CID 3058253) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea is O=C(NCCO)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea?
The InChIKey is GFMVMMLCZYNFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-10-9-18-17(21)19-16-13-6-2-1-5-12(13)11-22-15-8-4-3-7-14(15)16/h1-8,16,20H,9-11H2,(H2,18,19,21).
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea has a molecular weight of 314.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 3058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).