1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

C20H24N2S2 — CID 3044582

IUPAC1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESCSc1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3
InChIKeyOKRSWVRGKPFTBH-UHFFFAOYSA-N
MW356.56 g/mol
LogP4.40
Rot. Bonds2

About 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (PubChem CID 3044582) has the molecular formula C20H24N2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
PubChem CID3044582
Molecular FormulaC20H24N2S2
Molecular Weight356.56 g/mol
Exact Mass356.14
IUPAC Name1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESCSc1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3
InChIKeyOKRSWVRGKPFTBH-UHFFFAOYSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

Methiothepin
CID 4106
Methiothepin Maleate
CID 5358812
Methiothepin Mesylate
CID 3039995
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
1-Methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781448
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781678
1-[3-(2,6-Dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 49781680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The IUPAC name of 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (CID 3044582) is 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
What is the SMILES notation for 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The canonical SMILES for 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is CSc1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2.
What is the InChIKey of 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The InChIKey is OKRSWVRGKPFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3.
What are the key properties of 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine has a molecular weight of 356.56 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is sourced from PubChem (CID 3044582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).