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

C29H24N2OS2 — CID 3058254

IUPAC1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
SMILESO=C(NC1c2ccccc2CSc2ccccc21)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H24N2OS2/c32-29(30-27-21-11-3-1-9-19(21)17-33-25-15-7-5-13-23(25)27)31-28-22-12-4-2-10-20(22)18-34-26-16-8-6-14-24(26)28/h1-16,27-28H,17-18H2,(H2,30,31,32)
InChIKeyJCNLVFDVRCTBMB-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.08
Rot. Bonds2

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

1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea (PubChem CID 3058254) has the molecular formula C29H24N2OS2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea.

Molecular Properties

Compound Name1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
PubChem CID3058254
Molecular FormulaC29H24N2OS2
Molecular Weight480.66 g/mol
Exact Mass480.13
IUPAC Name1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
SMILESO=C(NC1c2ccccc2CSc2ccccc21)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H24N2OS2/c32-29(30-27-21-11-3-1-9-19(21)17-33-25-15-7-5-13-23(25)27)31-28-22-12-4-2-10-20(22)18-34-26-16-8-6-14-24(26)28/h1-16,27-28H,17-18H2,(H2,30,31,32)
InChIKeyJCNLVFDVRCTBMB-UHFFFAOYSA-N
XLogP7.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
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
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-nonyl-
CID 3058251
2-Oxo-5-phenylmercapto-4,6-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 624671
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(naphthalen-1-ylmethyl)urea
CID 71882846
1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea
CID 95045535
1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(naphthalen-1-ylmethyl)urea
CID 97017889
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 133905461
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methylphenyl)methyl]urea
CID 133905480

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The IUPAC name of 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea (CID 3058254) is 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea.
What is the SMILES notation for 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The canonical SMILES for 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea is O=C(NC1c2ccccc2CSc2ccccc21)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The InChIKey is JCNLVFDVRCTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2OS2/c32-29(30-27-21-11-3-1-9-19(21)17-33-25-15-7-5-13-23(25)27)31-28-22-12-4-2-10-20(22)18-34-26-16-8-6-14-24(26)28/h1-16,27-28H,17-18H2,(H2,30,31,32).
What are the key properties of 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea has a molecular weight of 480.66 g/mol, XLogP of 7.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea is sourced from PubChem (CID 3058254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).