12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H14N4S — CID 703940

IUPAC12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(C)c1ccc(-c2csc3ncn4cnnc4c23)cc1
InChIInChI=1S/C16H14N4S/c1-10(2)11-3-5-12(6-4-11)13-7-21-16-14(13)15-19-18-9-20(15)8-17-16/h3-10H,1-2H3
InChIKeyXFBGTUBMHUWLLG-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.13
Rot. Bonds2

About 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 703940) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID703940
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(C)c1ccc(-c2csc3ncn4cnnc4c23)cc1
InChIInChI=1S/C16H14N4S/c1-10(2)11-3-5-12(6-4-11)13-7-21-16-14(13)15-19-18-9-20(15)8-17-16/h3-10H,1-2H3
InChIKeyXFBGTUBMHUWLLG-UHFFFAOYSA-N
XLogP4.13
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 703940) is 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CC(C)c1ccc(-c2csc3ncn4cnnc4c23)cc1.
What is the InChIKey of 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is XFBGTUBMHUWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-10(2)11-3-5-12(6-4-11)13-7-21-16-14(13)15-19-18-9-20(15)8-17-16/h3-10H,1-2H3.
What are the key properties of 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 294.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-propan-2-ylphenyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 703940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).