N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine

C18H17N3S — CID 18691135

IUPACN-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
SMILESCCNc1c(-c2ccccc2C)nc2c3ccsc3ccn12
InChIInChI=1S/C18H17N3S/c1-3-19-18-16(13-7-5-4-6-12(13)2)20-17-14-9-11-22-15(14)8-10-21(17)18/h4-11,19H,3H2,1-2H3
InChIKeyJZSANCCKZYLYSJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.96
Rot. Bonds3

About N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine

N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine (PubChem CID 18691135) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine.

Molecular Properties

Compound NameN-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
PubChem CID18691135
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC NameN-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
SMILESCCNc1c(-c2ccccc2C)nc2c3ccsc3ccn12
InChIInChI=1S/C18H17N3S/c1-3-19-18-16(13-7-5-4-6-12(13)2)20-17-14-9-11-22-15(14)8-10-21(17)18/h4-11,19H,3H2,1-2H3
InChIKeyJZSANCCKZYLYSJ-UHFFFAOYSA-N
XLogP4.96
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The IUPAC name of N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine (CID 18691135) is N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine.
What is the SMILES notation for N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The canonical SMILES for N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine is CCNc1c(-c2ccccc2C)nc2c3ccsc3ccn12.
What is the InChIKey of N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
The InChIKey is JZSANCCKZYLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-3-19-18-16(13-7-5-4-6-12(13)2)20-17-14-9-11-22-15(14)8-10-21(17)18/h4-11,19H,3H2,1-2H3.
What are the key properties of N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine?
N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine has a molecular weight of 307.42 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylphenyl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine is sourced from PubChem (CID 18691135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).