N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C16H15N5S2 — CID 58801625

IUPACN,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(SC)cc3)nc2c2c1ncn2C
InChIInChI=1S/C16H15N5S2/c1-17-14-11-13(21(2)8-18-11)12-16(20-14)23-15(19-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20)
InChIKeyDHPIZNAVFVWFSV-UHFFFAOYSA-N
MW341.47 g/mol
LogP4.01
Rot. Bonds3

About N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801625) has the molecular formula C16H15N5S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801625
Molecular FormulaC16H15N5S2
Molecular Weight341.47 g/mol
Exact Mass341.08
IUPAC NameN,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(SC)cc3)nc2c2c1ncn2C
InChIInChI=1S/C16H15N5S2/c1-17-14-11-13(21(2)8-18-11)12-16(20-14)23-15(19-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20)
InChIKeyDHPIZNAVFVWFSV-UHFFFAOYSA-N
XLogP4.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801625) is N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3ccc(SC)cc3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is DHPIZNAVFVWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2/c1-17-14-11-13(21(2)8-18-11)12-16(20-14)23-15(19-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H,17,20).
What are the key properties of N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 341.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-(4-methylsulfanylphenyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).