4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione

C16H15N3OS — CID 10891824

IUPAC4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione
SMILESCOc1ccc(C2=Nc3ccccc3NC(=S)N2C)cc1
InChIInChI=1S/C16H15N3OS/c1-19-15(11-7-9-12(20-2)10-8-11)17-13-5-3-4-6-14(13)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyZWLCWPIODBSIEM-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.42
Rot. Bonds2

About 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione

4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione (PubChem CID 10891824) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione
PubChem CID10891824
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione
SMILESCOc1ccc(C2=Nc3ccccc3NC(=S)N2C)cc1
InChIInChI=1S/C16H15N3OS/c1-19-15(11-7-9-12(20-2)10-8-11)17-13-5-3-4-6-14(13)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyZWLCWPIODBSIEM-UHFFFAOYSA-N
XLogP3.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 6425507
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
(4-methoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
CID 678601
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(4-methoxyphenyl)-3-methylquinazoline-2,4-diamine
CID 90947512
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
7-(4-methoxyphenyl)sulfanyl-4-phenyl-1,3-dihydro-1,5-benzodiazepine-2-thione
CID 10572496
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione (CID 10891824) is 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione is COc1ccc(C2=Nc3ccccc3NC(=S)N2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione?
The InChIKey is ZWLCWPIODBSIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-19-15(11-7-9-12(20-2)10-8-11)17-13-5-3-4-6-14(13)18-16(19)21/h3-10H,1-2H3,(H,18,21).
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione?
4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione has a molecular weight of 297.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione is sourced from PubChem (CID 10891824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).