N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C16H14N4S — CID 20823960

IUPACN,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C16H14N4S/c1-10-9-18-15-14(17-2)19-12-8-13(21-16(12)20(10)15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,19)
InChIKeyYYPSPWXMCGXAQH-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.96
Rot. Bonds2

About N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20823960) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20823960
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC NameN,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C16H14N4S/c1-10-9-18-15-14(17-2)19-12-8-13(21-16(12)20(10)15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,19)
InChIKeyYYPSPWXMCGXAQH-UHFFFAOYSA-N
XLogP3.96
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20823960) is N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12.
What is the InChIKey of N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is YYPSPWXMCGXAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-10-9-18-15-14(17-2)19-12-8-13(21-16(12)20(10)15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,19).
What are the key properties of N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 294.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20823960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).