4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione

C25H26ClNO2S — CID 88775301

IUPAC4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione
SMILESCOc1cc2c(c(Cl)c1OC)CCN(c1ccccc1CC1=CCC(=S)C=C1)CC2
InChIInChI=1S/C25H26ClNO2S/c1-28-23-16-18-11-13-27(14-12-21(18)24(26)25(23)29-2)22-6-4-3-5-19(22)15-17-7-9-20(30)10-8-17/h3-9,16H,10-15H2,1-2H3
InChIKeyMQZANQZWDJVLPW-UHFFFAOYSA-N
MW440.01 g/mol
LogP5.76
Rot. Bonds5

About 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione

4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione (PubChem CID 88775301) has the molecular formula C25H26ClNO2S and a molecular weight of 440.01 g/mol. Its IUPAC name is 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione
PubChem CID88775301
Molecular FormulaC25H26ClNO2S
Molecular Weight440.01 g/mol
Exact Mass439.14
IUPAC Name4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione
SMILESCOc1cc2c(c(Cl)c1OC)CCN(c1ccccc1CC1=CCC(=S)C=C1)CC2
InChIInChI=1S/C25H26ClNO2S/c1-28-23-16-18-11-13-27(14-12-21(18)24(26)25(23)29-2)22-6-4-3-5-19(22)15-17-7-9-20(30)10-8-17/h3-9,16H,10-15H2,1-2H3
InChIKeyMQZANQZWDJVLPW-UHFFFAOYSA-N
XLogP5.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 70567487
[4-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-pyridinyl]methanol
CID 154782345
(2R)-8-chloro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 96589493
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182438
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(2-ethylphenyl)piperazine
CID 113075861
4-(2-chloro-3-methoxyphenyl)morpholine
CID 102440572
2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one chloride
CID 110182437
7-methoxy-8-methyl-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 57012678
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
CID 58899971
3,5-dichloro-4-methoxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55415889
1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
CID 142148788

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione (CID 88775301) is 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione is COc1cc2c(c(Cl)c1OC)CCN(c1ccccc1CC1=CCC(=S)C=C1)CC2.
What is the InChIKey of 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione?
The InChIKey is MQZANQZWDJVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2S/c1-28-23-16-18-11-13-27(14-12-21(18)24(26)25(23)29-2)22-6-4-3-5-19(22)15-17-7-9-20(30)10-8-17/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione?
4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione has a molecular weight of 440.01 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methyl]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88775301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).