6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione

C20H20N2OS — CID 170919807

IUPAC6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
SMILESCOc1cccc(C2NC(=S)N=C3c4ccccc4CCCC32)c1
InChIInChI=1S/C20H20N2OS/c1-23-15-9-4-8-14(12-15)18-17-11-5-7-13-6-2-3-10-16(13)19(17)22-20(24)21-18/h2-4,6,8-10,12,17-18H,5,7,11H2,1H3,(H,21,24)
InChIKeyHAJDILMZVYBLCK-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.07
Rot. Bonds2

About 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione

6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione (PubChem CID 170919807) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
PubChem CID170919807
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
SMILESCOc1cccc(C2NC(=S)N=C3c4ccccc4CCCC32)c1
InChIInChI=1S/C20H20N2OS/c1-23-15-9-4-8-14(12-15)18-17-11-5-7-13-6-2-3-10-16(13)19(17)22-20(24)21-18/h2-4,6,8-10,12,17-18H,5,7,11H2,1H3,(H,21,24)
InChIKeyHAJDILMZVYBLCK-UHFFFAOYSA-N
XLogP4.07
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
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4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
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(1S,2R)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10587055
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CID 7010656
cis-(1R,2R)-2-(3-methoxyphenyl)-N,N-dipropylcyclohexan-1-amine
CID 10469444
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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione?
The IUPAC name of 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione (CID 170919807) is 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione.
What is the SMILES notation for 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione?
The canonical SMILES for 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione is COc1cccc(C2NC(=S)N=C3c4ccccc4CCCC32)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione?
The InChIKey is HAJDILMZVYBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-23-15-9-4-8-14(12-15)18-17-11-5-7-13-6-2-3-10-16(13)19(17)22-20(24)21-18/h2-4,6,8-10,12,17-18H,5,7,11H2,1H3,(H,21,24).
What are the key properties of 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione?
6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione has a molecular weight of 336.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione is sourced from PubChem (CID 170919807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).