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

C14H19N5S — CID 21083782

IUPACN,12-dimethyl-4-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCCC(CC)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H19N5S/c1-5-8(6-2)13-17-10-11-9(16-7-19(11)4)12(15-3)18-14(10)20-13/h7-8H,5-6H2,1-4H3,(H,15,18)
InChIKeySXFRJUUSBLBWOV-UHFFFAOYSA-N
MW289.41 g/mol
LogP3.52
Rot. Bonds4

About N,12-dimethyl-4-pentan-3-yl-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-pentan-3-yl-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 21083782) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is N,12-dimethyl-4-pentan-3-yl-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-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID21083782
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC NameN,12-dimethyl-4-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCCC(CC)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H19N5S/c1-5-8(6-2)13-17-10-11-9(16-7-19(11)4)12(15-3)18-14(10)20-13/h7-8H,5-6H2,1-4H3,(H,15,18)
InChIKeySXFRJUUSBLBWOV-UHFFFAOYSA-N
XLogP3.52
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,12-dimethyl-4-pentan-3-yl-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-pentan-3-yl-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-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 21083782) is N,12-dimethyl-4-pentan-3-yl-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-pentan-3-yl-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-pentan-3-yl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CCC(CC)c1nc2c(nc(NC)c3ncn(C)c32)s1.
What is the InChIKey of N,12-dimethyl-4-pentan-3-yl-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 SXFRJUUSBLBWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-5-8(6-2)13-17-10-11-9(16-7-19(11)4)12(15-3)18-14(10)20-13/h7-8H,5-6H2,1-4H3,(H,15,18).
What are the key properties of N,12-dimethyl-4-pentan-3-yl-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-pentan-3-yl-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 289.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-pentan-3-yl-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 21083782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).