4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine

C23H31N3S — CID 118984995

IUPAC4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine
SMILESc1sc(NN=C2C3CC4CC(C3)CC2C4)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3S/c1-13-5-18-7-14(1)8-19(6-13)21(18)25-26-22-24-20(12-27-22)23-9-15-2-16(10-23)4-17(3-15)11-23/h12-19H,1-11H2,(H,24,26)/b25-21-
InChIKeyOXZJLHWBMATFFI-DAFNUICNSA-N
MW381.59 g/mol
LogP5.83
Rot. Bonds3

About 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine

4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine (PubChem CID 118984995) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine
PubChem CID118984995
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine
SMILESc1sc(NN=C2C3CC4CC(C3)CC2C4)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3S/c1-13-5-18-7-14(1)8-19(6-13)21(18)25-26-22-24-20(12-27-22)23-9-15-2-16(10-23)4-17(3-15)11-23/h12-19H,1-11H2,(H,24,26)/b25-21-
InChIKeyOXZJLHWBMATFFI-DAFNUICNSA-N
XLogP5.83
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine (CID 118984995) is 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine is c1sc(NN=C2C3CC4CC(C3)CC2C4)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine?
The InChIKey is OXZJLHWBMATFFI-DAFNUICNSA-N. The full InChI is InChI=1S/C23H31N3S/c1-13-5-18-7-14(1)8-19(6-13)21(18)25-26-22-24-20(12-27-22)23-9-15-2-16(10-23)4-17(3-15)11-23/h12-19H,1-11H2,(H,24,26)/b25-21-.
What are the key properties of 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine?
4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine has a molecular weight of 381.59 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine is sourced from PubChem (CID 118984995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).