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

C22H20N2OS — CID 3058252

IUPAC1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
SMILESO=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H20N2OS/c25-22(23-14-16-8-2-1-3-9-16)24-21-18-11-5-4-10-17(18)15-26-20-13-7-6-12-19(20)21/h1-13,21H,14-15H2,(H2,23,24,25)
InChIKeyUOTAKPNQGXSUSO-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.88
Rot. Bonds3

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

1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea (PubChem CID 3058252) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
PubChem CID3058252
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
SMILESO=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H20N2OS/c25-22(23-14-16-8-2-1-3-9-16)24-21-18-11-5-4-10-17(18)15-26-20-13-7-6-12-19(20)21/h1-13,21H,14-15H2,(H2,23,24,25)
InChIKeyUOTAKPNQGXSUSO-UHFFFAOYSA-N
XLogP4.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.88
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
N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea
CID 21153533
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
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'-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
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-nonyl-
CID 3058251
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 42952705
1-Benzhydryl-3-(thiophen-3-ylmethyl)urea
CID 45559816
2-Oxo-5-phenylmercapto-4,6-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 624671

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The IUPAC name of 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea (CID 3058252) is 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea.
What is the SMILES notation for 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The canonical SMILES for 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea is O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
The InChIKey is UOTAKPNQGXSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c25-22(23-14-16-8-2-1-3-9-16)24-21-18-11-5-4-10-17(18)15-26-20-13-7-6-12-19(20)21/h1-13,21H,14-15H2,(H2,23,24,25).
What are the key properties of 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea?
1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea has a molecular weight of 360.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea is sourced from PubChem (CID 3058252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).