butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

C19H21NO2S — CID 3058245

IUPACbutyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCCCCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-2-3-12-22-19(21)20-18-15-9-5-4-8-14(15)13-23-17-11-7-6-10-16(17)18/h4-11,18H,2-3,12-13H2,1H3,(H,20,21)
InChIKeyGPRPFWCWWJJDRC-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.91
Rot. Bonds4

About butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate

butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (PubChem CID 3058245) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
PubChem CID3058245
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Namebutyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
SMILESCCCCOC(=O)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-2-3-12-22-19(21)20-18-15-9-5-4-8-14(15)13-23-17-11-7-6-10-16(17)18/h4-11,18H,2-3,12-13H2,1H3,(H,20,21)
InChIKeyGPRPFWCWWJJDRC-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
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
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)-, 2-propynyl ester
CID 3058246
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, cyclopentyl ester
CID 3058247
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester
CID 3058248
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
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-nonyl-
CID 3058251
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 3088241

Frequently Asked Questions

What is the IUPAC name of butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The IUPAC name of butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate (CID 3058245) is butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate.
What is the SMILES notation for butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The canonical SMILES for butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is CCCCOC(=O)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
The InChIKey is GPRPFWCWWJJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-2-3-12-22-19(21)20-18-15-9-5-4-8-14(15)13-23-17-11-7-6-10-16(17)18/h4-11,18H,2-3,12-13H2,1H3,(H,20,21).
What are the key properties of butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate?
butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate has a molecular weight of 327.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate is sourced from PubChem (CID 3058245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).