4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine

C18H16N4S2 — CID 129173896

IUPAC4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
SMILESCSc1cccc(Nc2nc(C3=CN=C4C=CC=CN3C4)cs2)c1
InChIInChI=1S/C18H16N4S2/c1-23-15-7-4-6-13(9-15)20-18-21-16(12-24-18)17-10-19-14-5-2-3-8-22(17)11-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyXPCLDGVRPYJOIY-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.75
Rot. Bonds4

About 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine

4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine (PubChem CID 129173896) has the molecular formula C18H16N4S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
PubChem CID129173896
Molecular FormulaC18H16N4S2
Molecular Weight352.49 g/mol
Exact Mass352.08
IUPAC Name4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
SMILESCSc1cccc(Nc2nc(C3=CN=C4C=CC=CN3C4)cs2)c1
InChIInChI=1S/C18H16N4S2/c1-23-15-7-4-6-13(9-15)20-18-21-16(12-24-18)17-10-19-14-5-2-3-8-22(17)11-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyXPCLDGVRPYJOIY-UHFFFAOYSA-N
XLogP4.75
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-(3-methylsulfanylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 58910606
N-(3-methylsulfanylphenyl)-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-amine
CID 122184011
4-bromo-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 79399128
ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 122183965
4-(2-fluoro-5-methylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 71396303
N-(3-methylsulfanylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 29068066
6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 79534156
4-(3-chlorophenyl)-N-(3-propylsulfanylphenyl)-1,3-thiazol-2-amine
CID 122183985
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692
7-chloro-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 43306507
4-[(E)-1-[[(3Z,5Z)-hepta-3,5-dien-2-ylidene]amino]prop-1-en-2-yl]-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 129173895
6-methoxy-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 53414965

Frequently Asked Questions

What is the IUPAC name of 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine (CID 129173896) is 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine is CSc1cccc(Nc2nc(C3=CN=C4C=CC=CN3C4)cs2)c1.
What is the InChIKey of 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
The InChIKey is XPCLDGVRPYJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S2/c1-23-15-7-4-6-13(9-15)20-18-21-16(12-24-18)17-10-19-14-5-2-3-8-22(17)11-14/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine?
4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine has a molecular weight of 352.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-diazabicyclo[4.3.1]deca-2,4,6,8-tetraen-9-yl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 129173896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).