2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile

C19H17N3OS — CID 862833

IUPAC2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile
SMILESCc1ccccc1C1=NCC(=O)N(CC#N)c2sc3c(c21)CCC3
InChIInChI=1S/C19H17N3OS/c1-12-5-2-3-6-13(12)18-17-14-7-4-8-15(14)24-19(17)22(10-9-20)16(23)11-21-18/h2-3,5-6H,4,7-8,10-11H2,1H3
InChIKeyMCHWRRZCOHVSSZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.25
Rot. Bonds2

About 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile

2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile (PubChem CID 862833) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile
PubChem CID862833
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile
SMILESCc1ccccc1C1=NCC(=O)N(CC#N)c2sc3c(c21)CCC3
InChIInChI=1S/C19H17N3OS/c1-12-5-2-3-6-13(12)18-17-14-7-4-8-15(14)24-19(17)22(10-9-20)16(23)11-21-18/h2-3,5-6H,4,7-8,10-11H2,1H3
InChIKeyMCHWRRZCOHVSSZ-UHFFFAOYSA-N
XLogP3.25
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile?
The IUPAC name of 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile (CID 862833) is 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile.
What is the SMILES notation for 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile?
The canonical SMILES for 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile is Cc1ccccc1C1=NCC(=O)N(CC#N)c2sc3c(c21)CCC3.
What is the InChIKey of 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile?
The InChIKey is MCHWRRZCOHVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-12-5-2-3-6-13(12)18-17-14-7-4-8-15(14)24-19(17)22(10-9-20)16(23)11-21-18/h2-3,5-6H,4,7-8,10-11H2,1H3.
What are the key properties of 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile?
2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile has a molecular weight of 335.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-methylphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetonitrile is sourced from PubChem (CID 862833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).